2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide

C29H37ClN4O3 — CID 42676118

IUPAC2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)C2CCCC2)ccc1N1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H37ClN4O3/c1-3-32(4-2)29(37)25-20-24(31-27(35)21-8-5-6-9-21)14-15-26(25)33-16-7-17-34(19-18-33)28(36)22-10-12-23(30)13-11-22/h10-15,20-21H,3-9,16-19H2,1-2H3,(H,31,35)
InChIKeyIBYOBCUMCWEPKR-UHFFFAOYSA-N
MW525.09 g/mol
LogP5.30
Rot. Bonds7

About 2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide

2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide (PubChem CID 42676118) has the molecular formula C29H37ClN4O3 and a molecular weight of 525.09 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide.

Molecular Properties

Compound Name2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide
PubChem CID42676118
Molecular FormulaC29H37ClN4O3
Molecular Weight525.09 g/mol
Exact Mass524.26
IUPAC Name2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)C2CCCC2)ccc1N1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H37ClN4O3/c1-3-32(4-2)29(37)25-20-24(31-27(35)21-8-5-6-9-21)14-15-26(25)33-16-7-17-34(19-18-33)28(36)22-10-12-23(30)13-11-22/h10-15,20-21H,3-9,16-19H2,1-2H3,(H,31,35)
InChIKeyIBYOBCUMCWEPKR-UHFFFAOYSA-N
XLogP5.30
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.09
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42676112
4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 42675434
5-(cyclopentanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide
CID 42673125
5-(cyclopropanecarbonylamino)-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 771581
5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide
CID 42673121
N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42675412
5-[(4-chlorobenzoyl)amino]-N,N-diethyl-2-piperidin-1-ylbenzamide
CID 1066011
5-acetamido-N,N-diethyl-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42675192
5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
CID 42673096
5-[(4-chlorophenyl)carbamoylamino]-N,N-diethyl-2-piperidin-1-ylbenzamide
CID 1066980
5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675297
5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675254

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide?
The IUPAC name of 2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide (CID 42676118) is 2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide.
What is the SMILES notation for 2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide?
The canonical SMILES for 2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide is CCN(CC)C(=O)c1cc(NC(=O)C2CCCC2)ccc1N1CCCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide?
The InChIKey is IBYOBCUMCWEPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O3/c1-3-32(4-2)29(37)25-20-24(31-27(35)21-8-5-6-9-21)14-15-26(25)33-16-7-17-34(19-18-33)28(36)22-10-12-23(30)13-11-22/h10-15,20-21H,3-9,16-19H2,1-2H3,(H,31,35).
What are the key properties of 2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide?
2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide has a molecular weight of 525.09 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide is sourced from PubChem (CID 42676118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).