1-amino-3-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea;N-aminohydroxylamine;4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one;phenyl N-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate

C91H97Cl6N15O14 — CID 159745981

IUPAC1-amino-3-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea;N-aminohydroxylamine;4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one;phenyl N-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate
SMILESCC1(c2ccc(Cl)cc2Cl)OCC(COc2ccc(N3CCN(c4ccc(-n5cn[nH]c5=O)cc4)CC3)cc2)O1.CC1(c2ccc(Cl)cc2Cl)OCC(COc2ccc(N3CCN(c4ccc(NC(=O)NN)cc4)CC3)cc2)O1.CC1(c2ccc(Cl)cc2Cl)OCC(COc2ccc(N3CCN(c4ccc(NC(=O)Oc5ccccc5)cc4)CC3)cc2)O1.NNO
InChIInChI=1S/C34H33Cl2N3O5.C29H29Cl2N5O4.C28H31Cl2N5O4.H4N2O/c1-34(31-16-7-24(35)21-32(31)36)42-23-30(44-34)22-41-28-14-12-27(13-15-28)39-19-17-38(18-20-39)26-10-8-25(9-11-26)37-33(40)43-29-5-3-2-4-6-29;1-29(26-11-2-20(30)16-27(26)31)39-18-25(40-29)17-38-24-9-7-22(8-10-24)35-14-12-34(13-15-35)21-3-5-23(6-4-21)36-19-32-33-28(36)37;1-28(25-11-2-19(29)16-26(25)30)38-18-24(39-28)17-37-23-9-7-22(8-10-23)35-14-12-34(13-15-35)21-5-3-20(4-6-21)32-27(36)33-31;1-2-3/h2-16,21,30H,17-20,22-23H2,1H3,(H,37,40);2-11,16,19,25H,12-15,17-18H2,1H3,(H,33,37);2-11,16,24H,12-15,17-18,31H2,1H3,(H2,32,33,36);2-3H,1H2
InChIKeyNDAYIJBLYOHCIL-UHFFFAOYSA-N
MW1837.59 g/mol
LogP16.28
Rot. Bonds22

About 1-amino-3-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea;N-aminohydroxylamine;4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one;phenyl N-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate

1-amino-3-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea;N-aminohydroxylamine;4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one;phenyl N-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate (PubChem CID 159745981) has the molecular formula C91H97Cl6N15O14 and a molecular weight of 1837.59 g/mol. Its IUPAC name is 1-amino-3-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea;N-aminohydroxylamine;4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one;phenyl N-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-amino-3-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea;N-aminohydroxylamine;4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one;phenyl N-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate
PubChem CID159745981
Molecular FormulaC91H97Cl6N15O14
Molecular Weight1837.59 g/mol
Exact Mass1833.55
IUPAC Name1-amino-3-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea;N-aminohydroxylamine;4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one;phenyl N-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate
SMILESCC1(c2ccc(Cl)cc2Cl)OCC(COc2ccc(N3CCN(c4ccc(-n5cn[nH]c5=O)cc4)CC3)cc2)O1.CC1(c2ccc(Cl)cc2Cl)OCC(COc2ccc(N3CCN(c4ccc(NC(=O)NN)cc4)CC3)cc2)O1.CC1(c2ccc(Cl)cc2Cl)OCC(COc2ccc(N3CCN(c4ccc(NC(=O)Oc5ccccc5)cc4)CC3)cc2)O1.NNO
InChIInChI=1S/C34H33Cl2N3O5.C29H29Cl2N5O4.C28H31Cl2N5O4.H4N2O/c1-34(31-16-7-24(35)21-32(31)36)42-23-30(44-34)22-41-28-14-12-27(13-15-28)39-19-17-38(18-20-39)26-10-8-25(9-11-26)37-33(40)43-29-5-3-2-4-6-29;1-29(26-11-2-20(30)16-27(26)31)39-18-25(40-29)17-38-24-9-7-22(8-10-24)35-14-12-34(13-15-35)21-3-5-23(6-4-21)36-19-32-33-28(36)37;1-28(25-11-2-19(29)16-26(25)30)38-18-24(39-28)17-37-23-9-7-22(8-10-23)35-14-12-34(13-15-35)21-5-3-20(4-6-21)32-27(36)33-31;1-2-3/h2-16,21,30H,17-20,22-23H2,1H3,(H,37,40);2-11,16,19,25H,12-15,17-18H2,1H3,(H,33,37);2-11,16,24H,12-15,17-18,31H2,1H3,(H2,32,33,36);2-3H,1H2
InChIKeyNDAYIJBLYOHCIL-UHFFFAOYSA-N
XLogP16.28
TPSA316.95 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001837.59
LogP ≤ 516.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-amino-3-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea;N-aminohydroxylamine;4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one;phenyl N-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate with MolForge

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Related Compounds

phenyl N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate
CID 54436143
N-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-phenylpropanamide
CID 156638368
1-amino-3-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea
CID 125306883
bis(1-amino-3-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea);hydrate
CID 88771118
(E)-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-(3-prop-2-enoxyphenyl)prop-2-en-1-one
CID 165382563
1-(4-chlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea
CID 13388786
[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone;[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 167692702
[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-phenylcarbamic acid
CID 54186816
1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;2H-triazole
CID 66857792
1-[4-[4-[[(2S,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 14990305
2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 13388724
methyl 2-[[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 123461066

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea;N-aminohydroxylamine;4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one;phenyl N-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate?
The IUPAC name of 1-amino-3-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea;N-aminohydroxylamine;4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one;phenyl N-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate (CID 159745981) is 1-amino-3-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea;N-aminohydroxylamine;4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one;phenyl N-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate.
What is the SMILES notation for 1-amino-3-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea;N-aminohydroxylamine;4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one;phenyl N-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate?
The canonical SMILES for 1-amino-3-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea;N-aminohydroxylamine;4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one;phenyl N-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate is CC1(c2ccc(Cl)cc2Cl)OCC(COc2ccc(N3CCN(c4ccc(-n5cn[nH]c5=O)cc4)CC3)cc2)O1.CC1(c2ccc(Cl)cc2Cl)OCC(COc2ccc(N3CCN(c4ccc(NC(=O)NN)cc4)CC3)cc2)O1.CC1(c2ccc(Cl)cc2Cl)OCC(COc2ccc(N3CCN(c4ccc(NC(=O)Oc5ccccc5)cc4)CC3)cc2)O1.NNO.
What is the InChIKey of 1-amino-3-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea;N-aminohydroxylamine;4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one;phenyl N-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate?
The InChIKey is NDAYIJBLYOHCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl2N3O5.C29H29Cl2N5O4.C28H31Cl2N5O4.H4N2O/c1-34(31-16-7-24(35)21-32(31)36)42-23-30(44-34)22-41-28-14-12-27(13-15-28)39-19-17-38(18-20-39)26-10-8-25(9-11-26)37-33(40)43-29-5-3-2-4-6-29;1-29(26-11-2-20(30)16-27(26)31)39-18-25(40-29)17-38-24-9-7-22(8-10-24)35-14-12-34(13-15-35)21-3-5-23(6-4-21)36-19-32-33-28(36)37;1-28(25-11-2-19(29)16-26(25)30)38-18-24(39-28)17-37-23-9-7-22(8-10-23)35-14-12-34(13-15-35)21-5-3-20(4-6-21)32-27(36)33-31;1-2-3/h2-16,21,30H,17-20,22-23H2,1H3,(H,37,40);2-11,16,19,25H,12-15,17-18H2,1H3,(H,33,37);2-11,16,24H,12-15,17-18,31H2,1H3,(H2,32,33,36);2-3H,1H2.
What are the key properties of 1-amino-3-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea;N-aminohydroxylamine;4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one;phenyl N-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate?
1-amino-3-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea;N-aminohydroxylamine;4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one;phenyl N-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate has a molecular weight of 1837.59 g/mol, XLogP of 16.28, 22 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea;N-aminohydroxylamine;4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one;phenyl N-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate is sourced from PubChem (CID 159745981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).