4-[2-(3-chloroanilino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide

C30H34Cl3N5O2 — CID 69406989

IUPAC4-[2-(3-chloroanilino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C30H34Cl3N5O2/c1-20(2)35-30(40)38-14-4-13-37(15-16-38)28-10-8-22(17-27(28)36-25-6-3-5-23(31)18-25)29(39)34-12-11-21-7-9-24(32)19-26(21)33/h3,5-10,17-20,36H,4,11-16H2,1-2H3,(H,34,39)(H,35,40)
InChIKeyWRLGQPPQCPDKFL-UHFFFAOYSA-N
MW602.99 g/mol
LogP6.99
Rot. Bonds8

About 4-[2-(3-chloroanilino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide

4-[2-(3-chloroanilino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 69406989) has the molecular formula C30H34Cl3N5O2 and a molecular weight of 602.99 g/mol. Its IUPAC name is 4-[2-(3-chloroanilino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(3-chloroanilino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID69406989
Molecular FormulaC30H34Cl3N5O2
Molecular Weight602.99 g/mol
Exact Mass601.18
IUPAC Name4-[2-(3-chloroanilino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C30H34Cl3N5O2/c1-20(2)35-30(40)38-14-4-13-37(15-16-38)28-10-8-22(17-27(28)36-25-6-3-5-23(31)18-25)29(39)34-12-11-21-7-9-24(32)19-26(21)33/h3,5-10,17-20,36H,4,11-16H2,1-2H3,(H,34,39)(H,35,40)
InChIKeyWRLGQPPQCPDKFL-UHFFFAOYSA-N
XLogP6.99
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.99
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[2-(3-chloroanilino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide 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

4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15605007
4-[4-(benzylcarbamoyl)-2-(3-chloroanilino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 69407494
4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604934
N-[2-(2,4-dichlorophenyl)ethyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108990215
4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 69105577
3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-propan-2-ylpyridine-3,5-dicarboxamide
CID 109101412
N-butyl-4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxamide
CID 69105154
4-(5-chloro-2-methylphenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 17424002
4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15605139
N-[5-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 70986763
4-[2-[(3-chlorobenzoyl)amino]-4-[[(Z)-3-sulfanylnonadec-10-enyl]carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 87701616
4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811718

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloroanilino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(3-chloroanilino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide (CID 69406989) is 4-[2-(3-chloroanilino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(3-chloroanilino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(3-chloroanilino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide is CC(C)NC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2Nc2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[2-(3-chloroanilino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is WRLGQPPQCPDKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl3N5O2/c1-20(2)35-30(40)38-14-4-13-37(15-16-38)28-10-8-22(17-27(28)36-25-6-3-5-23(31)18-25)29(39)34-12-11-21-7-9-24(32)19-26(21)33/h3,5-10,17-20,36H,4,11-16H2,1-2H3,(H,34,39)(H,35,40).
What are the key properties of 4-[2-(3-chloroanilino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
4-[2-(3-chloroanilino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 602.99 g/mol, XLogP of 6.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloroanilino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 69406989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).