N-(butan-2-ylamino)formamide;4-[4-(4-methoxyphenyl)piperazin-1-yl]aniline;phenyl carbonochloridate;phenyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate

C53H63ClN8O7 — CID 159108394

IUPACN-(butan-2-ylamino)formamide;4-[4-(4-methoxyphenyl)piperazin-1-yl]aniline;phenyl carbonochloridate;phenyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate
SMILESCCC(C)NNC=O.COc1ccc(N2CCN(c3ccc(N)cc3)CC2)cc1.COc1ccc(N2CCN(c3ccc(NC(=O)Oc4ccccc4)cc3)CC2)cc1.O=C(Cl)Oc1ccccc1
InChIInChI=1S/C24H25N3O3.C17H21N3O.C7H5ClO2.C5H12N2O/c1-29-22-13-11-21(12-14-22)27-17-15-26(16-18-27)20-9-7-19(8-10-20)25-24(28)30-23-5-3-2-4-6-23;1-21-17-8-6-16(7-9-17)20-12-10-19(11-13-20)15-4-2-14(18)3-5-15;8-7(9)10-6-4-2-1-3-5-6;1-3-5(2)7-6-4-8/h2-14H,15-18H2,1H3,(H,25,28);2-9H,10-13,18H2,1H3;1-5H;4-5,7H,3H2,1-2H3,(H,6,8)
InChIKeyKEEGMCUGHKEZMQ-UHFFFAOYSA-N
MW959.59 g/mol
LogP9.70
Rot. Bonds13

About N-(butan-2-ylamino)formamide;4-[4-(4-methoxyphenyl)piperazin-1-yl]aniline;phenyl carbonochloridate;phenyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate

N-(butan-2-ylamino)formamide;4-[4-(4-methoxyphenyl)piperazin-1-yl]aniline;phenyl carbonochloridate;phenyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate (PubChem CID 159108394) has the molecular formula C53H63ClN8O7 and a molecular weight of 959.59 g/mol. Its IUPAC name is N-(butan-2-ylamino)formamide;4-[4-(4-methoxyphenyl)piperazin-1-yl]aniline;phenyl carbonochloridate;phenyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate.

Molecular Properties

Compound NameN-(butan-2-ylamino)formamide;4-[4-(4-methoxyphenyl)piperazin-1-yl]aniline;phenyl carbonochloridate;phenyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate
PubChem CID159108394
Molecular FormulaC53H63ClN8O7
Molecular Weight959.59 g/mol
Exact Mass958.45
IUPAC NameN-(butan-2-ylamino)formamide;4-[4-(4-methoxyphenyl)piperazin-1-yl]aniline;phenyl carbonochloridate;phenyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate
SMILESCCC(C)NNC=O.COc1ccc(N2CCN(c3ccc(N)cc3)CC2)cc1.COc1ccc(N2CCN(c3ccc(NC(=O)Oc4ccccc4)cc3)CC2)cc1.O=C(Cl)Oc1ccccc1
InChIInChI=1S/C24H25N3O3.C17H21N3O.C7H5ClO2.C5H12N2O/c1-29-22-13-11-21(12-14-22)27-17-15-26(16-18-27)20-9-7-19(8-10-20)25-24(28)30-23-5-3-2-4-6-23;1-21-17-8-6-16(7-9-17)20-12-10-19(11-13-20)15-4-2-14(18)3-5-15;8-7(9)10-6-4-2-1-3-5-6;1-3-5(2)7-6-4-8/h2-14H,15-18H2,1H3,(H,25,28);2-9H,10-13,18H2,1H3;1-5H;4-5,7H,3H2,1-2H3,(H,6,8)
InChIKeyKEEGMCUGHKEZMQ-UHFFFAOYSA-N
XLogP9.70
TPSA163.20 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.59
LogP ≤ 59.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-(butan-2-ylamino)formamide;4-[4-(4-methoxyphenyl)piperazin-1-yl]aniline;phenyl carbonochloridate;phenyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 157268184
CID 157268184
[4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate
CID 68857508
phenyl N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate
CID 4552577
methyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate
CID 112985812
phenyl N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamate
CID 7084930
4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942
phenyl N-[4-[4-(ethylcarbamoyl)piperidin-1-yl]phenyl]carbamate
CID 110668148
(2R)-N-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250159
benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
CID 59419487
(2R)-2-phenoxy-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 41491672
4-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 20680478
ethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate
CID 102504728

Frequently Asked Questions

What is the IUPAC name of N-(butan-2-ylamino)formamide;4-[4-(4-methoxyphenyl)piperazin-1-yl]aniline;phenyl carbonochloridate;phenyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate?
The IUPAC name of N-(butan-2-ylamino)formamide;4-[4-(4-methoxyphenyl)piperazin-1-yl]aniline;phenyl carbonochloridate;phenyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate (CID 159108394) is N-(butan-2-ylamino)formamide;4-[4-(4-methoxyphenyl)piperazin-1-yl]aniline;phenyl carbonochloridate;phenyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate.
What is the SMILES notation for N-(butan-2-ylamino)formamide;4-[4-(4-methoxyphenyl)piperazin-1-yl]aniline;phenyl carbonochloridate;phenyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate?
The canonical SMILES for N-(butan-2-ylamino)formamide;4-[4-(4-methoxyphenyl)piperazin-1-yl]aniline;phenyl carbonochloridate;phenyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate is CCC(C)NNC=O.COc1ccc(N2CCN(c3ccc(N)cc3)CC2)cc1.COc1ccc(N2CCN(c3ccc(NC(=O)Oc4ccccc4)cc3)CC2)cc1.O=C(Cl)Oc1ccccc1.
What is the InChIKey of N-(butan-2-ylamino)formamide;4-[4-(4-methoxyphenyl)piperazin-1-yl]aniline;phenyl carbonochloridate;phenyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate?
The InChIKey is KEEGMCUGHKEZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3.C17H21N3O.C7H5ClO2.C5H12N2O/c1-29-22-13-11-21(12-14-22)27-17-15-26(16-18-27)20-9-7-19(8-10-20)25-24(28)30-23-5-3-2-4-6-23;1-21-17-8-6-16(7-9-17)20-12-10-19(11-13-20)15-4-2-14(18)3-5-15;8-7(9)10-6-4-2-1-3-5-6;1-3-5(2)7-6-4-8/h2-14H,15-18H2,1H3,(H,25,28);2-9H,10-13,18H2,1H3;1-5H;4-5,7H,3H2,1-2H3,(H,6,8).
What are the key properties of N-(butan-2-ylamino)formamide;4-[4-(4-methoxyphenyl)piperazin-1-yl]aniline;phenyl carbonochloridate;phenyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate?
N-(butan-2-ylamino)formamide;4-[4-(4-methoxyphenyl)piperazin-1-yl]aniline;phenyl carbonochloridate;phenyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate has a molecular weight of 959.59 g/mol, XLogP of 9.70, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butan-2-ylamino)formamide;4-[4-(4-methoxyphenyl)piperazin-1-yl]aniline;phenyl carbonochloridate;phenyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate is sourced from PubChem (CID 159108394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).