2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]aniline;1-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3-methoxyphenyl)urea

C42H45Cl4N7O2 — CID 158363654

IUPAC2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]aniline;1-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccccc2N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1.Nc1ccccc1N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H26Cl2N4O2.C17H19Cl2N3/c1-33-20-6-4-5-19(16-20)28-25(32)29-23-7-2-3-8-24(23)31-13-11-30(12-14-31)17-18-9-10-21(26)22(27)15-18;18-14-6-5-13(11-15(14)19)12-21-7-9-22(10-8-21)17-4-2-1-3-16(17)20/h2-10,15-16H,11-14,17H2,1H3,(H2,28,29,32);1-6,11H,7-10,12,20H2
InChIKeyGTTOUDCEUPWFMX-UHFFFAOYSA-N
MW821.68 g/mol
LogP9.87
Rot. Bonds9

About 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]aniline;1-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3-methoxyphenyl)urea

2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]aniline;1-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3-methoxyphenyl)urea (PubChem CID 158363654) has the molecular formula C42H45Cl4N7O2 and a molecular weight of 821.68 g/mol. Its IUPAC name is 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]aniline;1-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]aniline;1-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3-methoxyphenyl)urea
PubChem CID158363654
Molecular FormulaC42H45Cl4N7O2
Molecular Weight821.68 g/mol
Exact Mass819.24
IUPAC Name2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]aniline;1-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccccc2N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1.Nc1ccccc1N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H26Cl2N4O2.C17H19Cl2N3/c1-33-20-6-4-5-19(16-20)28-25(32)29-23-7-2-3-8-24(23)31-13-11-30(12-14-31)17-18-9-10-21(26)22(27)15-18;18-14-6-5-13(11-15(14)19)12-21-7-9-22(10-8-21)17-4-2-1-3-16(17)20/h2-10,15-16H,11-14,17H2,1H3,(H2,28,29,32);1-6,11H,7-10,12,20H2
InChIKeyGTTOUDCEUPWFMX-UHFFFAOYSA-N
XLogP9.87
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.68
LogP ≤ 59.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-3-(2-morpholin-4-ylphenyl)urea
CID 108869153
4-[(4-benzylpiperazin-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 1362665
2-chloro-N-[3-[(3-methoxyphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326591
(2R)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 8704511
N-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 23826694
ethyl 3-[(3-methoxyphenyl)carbamoylamino]-4-[4-(3-methoxyphenyl)piperazin-1-yl]benzoate
CID 46371777
2-(3-methoxyanilino)-N-(2-morpholin-4-ylphenyl)acetamide
CID 109009056
N-(3-methoxyphenyl)-2-[methyl-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]amino]acetamide
CID 4965762
1-(2-amino-5-fluorophenyl)-3-(3-methoxyphenyl)urea
CID 63256964
1-(2-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)urea
CID 103480109
2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 7492195
1-(3-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 94516313

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]aniline;1-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]aniline;1-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3-methoxyphenyl)urea (CID 158363654) is 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]aniline;1-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]aniline;1-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]aniline;1-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2ccccc2N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1.Nc1ccccc1N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]aniline;1-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3-methoxyphenyl)urea?
The InChIKey is GTTOUDCEUPWFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O2.C17H19Cl2N3/c1-33-20-6-4-5-19(16-20)28-25(32)29-23-7-2-3-8-24(23)31-13-11-30(12-14-31)17-18-9-10-21(26)22(27)15-18;18-14-6-5-13(11-15(14)19)12-21-7-9-22(10-8-21)17-4-2-1-3-16(17)20/h2-10,15-16H,11-14,17H2,1H3,(H2,28,29,32);1-6,11H,7-10,12,20H2.
What are the key properties of 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]aniline;1-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3-methoxyphenyl)urea?
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]aniline;1-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3-methoxyphenyl)urea has a molecular weight of 821.68 g/mol, XLogP of 9.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]aniline;1-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 158363654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).