4-[4-(benzylcarbamoyl)-2-(3-chloroanilino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide

C28H32ClN5O2 — CID 69407494

IUPAC4-[4-(benzylcarbamoyl)-2-(3-chloroanilino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2ccc(C(=O)NCc3ccccc3)cc2Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C28H32ClN5O2/c1-2-30-28(36)34-15-7-14-33(16-17-34)26-13-12-22(27(35)31-20-21-8-4-3-5-9-21)18-25(26)32-24-11-6-10-23(29)19-24/h3-6,8-13,18-19,32H,2,7,14-17,20H2,1H3,(H,30,36)(H,31,35)
InChIKeyXNQMQQSRQXQVCV-UHFFFAOYSA-N
MW506.05 g/mol
LogP5.26
Rot. Bonds7

About 4-[4-(benzylcarbamoyl)-2-(3-chloroanilino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide

4-[4-(benzylcarbamoyl)-2-(3-chloroanilino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide (PubChem CID 69407494) has the molecular formula C28H32ClN5O2 and a molecular weight of 506.05 g/mol. Its IUPAC name is 4-[4-(benzylcarbamoyl)-2-(3-chloroanilino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[4-(benzylcarbamoyl)-2-(3-chloroanilino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
PubChem CID69407494
Molecular FormulaC28H32ClN5O2
Molecular Weight506.05 g/mol
Exact Mass505.22
IUPAC Name4-[4-(benzylcarbamoyl)-2-(3-chloroanilino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2ccc(C(=O)NCc3ccccc3)cc2Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C28H32ClN5O2/c1-2-30-28(36)34-15-7-14-33(16-17-34)26-13-12-22(27(35)31-20-21-8-4-3-5-9-21)18-25(26)32-24-11-6-10-23(29)19-24/h3-6,8-13,18-19,32H,2,7,14-17,20H2,1H3,(H,30,36)(H,31,35)
InChIKeyXNQMQQSRQXQVCV-UHFFFAOYSA-N
XLogP5.26
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3-chloroanilino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 69406989
4-[2-[(3-chlorobenzoyl)amino]-4-[(2-phenylcyclopropyl)carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604936
4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604934
4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15605139
4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15605007
4-[2-[(3-chlorobenzoyl)amino]-4-[[(Z)-3-sulfanylnonadec-10-enyl]carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 87701616
4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 69105577
N-benzyl-4-(2,5-dichlorophenyl)piperazine-1-carboxamide
CID 113106629
N-benzyl-5-[(3-chlorobenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 1065996
N-butyl-4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxamide
CID 69105154
4-[4-acetyl-2-[(3,5-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 143386828
N-[(3-chlorophenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 110301195

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzylcarbamoyl)-2-(3-chloroanilino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[4-(benzylcarbamoyl)-2-(3-chloroanilino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide (CID 69407494) is 4-[4-(benzylcarbamoyl)-2-(3-chloroanilino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[4-(benzylcarbamoyl)-2-(3-chloroanilino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[4-(benzylcarbamoyl)-2-(3-chloroanilino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(c2ccc(C(=O)NCc3ccccc3)cc2Nc2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[4-(benzylcarbamoyl)-2-(3-chloroanilino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The InChIKey is XNQMQQSRQXQVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O2/c1-2-30-28(36)34-15-7-14-33(16-17-34)26-13-12-22(27(35)31-20-21-8-4-3-5-9-21)18-25(26)32-24-11-6-10-23(29)19-24/h3-6,8-13,18-19,32H,2,7,14-17,20H2,1H3,(H,30,36)(H,31,35).
What are the key properties of 4-[4-(benzylcarbamoyl)-2-(3-chloroanilino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
4-[4-(benzylcarbamoyl)-2-(3-chloroanilino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide has a molecular weight of 506.05 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzylcarbamoyl)-2-(3-chloroanilino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 69407494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).