benzyl N-[amino-[4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate

C29H27ClN4O3 — CID 75994496

IUPACbenzyl N-[amino-[4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate
SMILESCc1cc(C(=O)NCc2ccc(C(N)=NC(=O)OCc3ccccc3)cc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C29H27ClN4O3/c1-19-16-26(20(2)34(19)25-14-12-24(30)13-15-25)28(35)32-17-21-8-10-23(11-9-21)27(31)33-29(36)37-18-22-6-4-3-5-7-22/h3-16H,17-18H2,1-2H3,(H,32,35)(H2,31,33,36)
InChIKeyDMLZSZXCHLHJIB-UHFFFAOYSA-N
MW515.01 g/mol
LogP5.72
Rot. Bonds7

About benzyl N-[amino-[4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate

benzyl N-[amino-[4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate (PubChem CID 75994496) has the molecular formula C29H27ClN4O3 and a molecular weight of 515.01 g/mol. Its IUPAC name is benzyl N-[amino-[4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[amino-[4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate
PubChem CID75994496
Molecular FormulaC29H27ClN4O3
Molecular Weight515.01 g/mol
Exact Mass514.18
IUPAC Namebenzyl N-[amino-[4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate
SMILESCc1cc(C(=O)NCc2ccc(C(N)=NC(=O)OCc3ccccc3)cc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C29H27ClN4O3/c1-19-16-26(20(2)34(19)25-14-12-24(30)13-15-25)28(35)32-17-21-8-10-23(11-9-21)27(31)33-29(36)37-18-22-6-4-3-5-7-22/h3-16H,17-18H2,1-2H3,(H,32,35)(H2,31,33,36)
InChIKeyDMLZSZXCHLHJIB-UHFFFAOYSA-N
XLogP5.72
TPSA98.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.01
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl N-[amino-[4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]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

ethyl (NZ)-N-[amino-[4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate
CID 53258910
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carboxamide
CID 55814653
N-benzyl-5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 7307072
2,5-dimethyl-1-phenyl-N-phenylmethoxypyrrole-3-carboxamide
CID 32577143
1-(4-chlorophenyl)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 55973072
4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide
CID 27683580
benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate
CID 54178877
5-(4-chlorophenyl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 42785571
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone
CID 4680505
1-(4-chlorophenyl)-2,5-dimethyl-N-[2-(methylamino)propyl]pyrrole-3-carboxamide
CID 120826815
1-(4-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 55909395
lithium 2-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]cyclopent-2-ene-1-carboxylate
CID 23698505

Frequently Asked Questions

What is the IUPAC name of benzyl N-[amino-[4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate?
The IUPAC name of benzyl N-[amino-[4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate (CID 75994496) is benzyl N-[amino-[4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate.
What is the SMILES notation for benzyl N-[amino-[4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate?
The canonical SMILES for benzyl N-[amino-[4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate is Cc1cc(C(=O)NCc2ccc(C(N)=NC(=O)OCc3ccccc3)cc2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of benzyl N-[amino-[4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate?
The InChIKey is DMLZSZXCHLHJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3/c1-19-16-26(20(2)34(19)25-14-12-24(30)13-15-25)28(35)32-17-21-8-10-23(11-9-21)27(31)33-29(36)37-18-22-6-4-3-5-7-22/h3-16H,17-18H2,1-2H3,(H,32,35)(H2,31,33,36).
What are the key properties of benzyl N-[amino-[4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate?
benzyl N-[amino-[4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate has a molecular weight of 515.01 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[amino-[4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 75994496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).