4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide

C31H34ClN5O3 — CID 15605139

IUPAC4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2ccc(C(=O)NC3Cc4ccccc4C3)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C31H34ClN5O3/c1-2-33-31(40)37-14-6-13-36(15-16-37)28-12-11-24(20-27(28)35-30(39)23-9-5-10-25(32)17-23)29(38)34-26-18-21-7-3-4-8-22(21)19-26/h3-5,7-12,17,20,26H,2,6,13-16,18-19H2,1H3,(H,33,40)(H,34,38)(H,35,39)
InChIKeyZACDDRXGJPDFGC-UHFFFAOYSA-N
MW560.10 g/mol
LogP4.73
Rot. Bonds6

About 4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide

4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide (PubChem CID 15605139) has the molecular formula C31H34ClN5O3 and a molecular weight of 560.10 g/mol. Its IUPAC name is 4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
PubChem CID15605139
Molecular FormulaC31H34ClN5O3
Molecular Weight560.10 g/mol
Exact Mass559.24
IUPAC Name4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2ccc(C(=O)NC3Cc4ccccc4C3)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C31H34ClN5O3/c1-2-33-31(40)37-14-6-13-36(15-16-37)28-12-11-24(20-27(28)35-30(39)23-9-5-10-25(32)17-23)29(38)34-26-18-21-7-3-4-8-22(21)19-26/h3-5,7-12,17,20,26H,2,6,13-16,18-19H2,1H3,(H,33,40)(H,34,38)(H,35,39)
InChIKeyZACDDRXGJPDFGC-UHFFFAOYSA-N
XLogP4.73
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.10
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[(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-butyl-4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxamide
CID 69105154
4-[4-(benzylcarbamoyl)-2-(3-chloroanilino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 69407494
4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15605007
4-[4-acetyl-2-[(3,5-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 143386828
3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 46285407
4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053893
3-chloro-N-[2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23881997
3-[(3-chlorobenzoyl)amino]-N-cyclopropyl-4-[4-[2-(1,3-diazinan-1-yl)-2-oxoethyl]piperidin-1-yl]benzamide
CID 123415510

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide (CID 15605139) is 4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(c2ccc(C(=O)NC3Cc4ccccc4C3)cc2NC(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The InChIKey is ZACDDRXGJPDFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O3/c1-2-33-31(40)37-14-6-13-36(15-16-37)28-12-11-24(20-27(28)35-30(39)23-9-5-10-25(32)17-23)29(38)34-26-18-21-7-3-4-8-22(21)19-26/h3-5,7-12,17,20,26H,2,6,13-16,18-19H2,1H3,(H,33,40)(H,34,38)(H,35,39).
What are the key properties of 4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide has a molecular weight of 560.10 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 15605139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).