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

C30H32Cl2N4O3 — CID 42676112

IUPAC5-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2ccccc2Cl)ccc1N1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H32Cl2N4O3/c1-3-34(4-2)30(39)25-20-23(33-28(37)24-8-5-6-9-26(24)32)14-15-27(25)35-16-7-17-36(19-18-35)29(38)21-10-12-22(31)13-11-21/h5-6,8-15,20H,3-4,7,16-19H2,1-2H3,(H,33,37)
InChIKeyYWUVTJKMWXYUFW-UHFFFAOYSA-N
MW567.52 g/mol
LogP6.08
Rot. Bonds7

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

5-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide (PubChem CID 42676112) has the molecular formula C30H32Cl2N4O3 and a molecular weight of 567.52 g/mol. Its IUPAC name is 5-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name5-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
PubChem CID42676112
Molecular FormulaC30H32Cl2N4O3
Molecular Weight567.52 g/mol
Exact Mass566.19
IUPAC Name5-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2ccccc2Cl)ccc1N1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H32Cl2N4O3/c1-3-34(4-2)30(39)25-20-23(33-28(37)24-8-5-6-9-26(24)32)14-15-27(25)35-16-7-17-36(19-18-35)29(38)21-10-12-22(31)13-11-21/h5-6,8-15,20H,3-4,7,16-19H2,1-2H3,(H,33,37)
InChIKeyYWUVTJKMWXYUFW-UHFFFAOYSA-N
XLogP6.08
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 56.08
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

2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide
CID 42676118
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-benzamido-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 42757077
5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675254
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
2-chloro-N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide
CID 1063788
N-tert-butyl-4-[4-[(4-chlorobenzoyl)amino]-2-(diethylcarbamoyl)phenyl]piperazine-1-carboxamide
CID 42673259
N,N-diethyl-5-[(4-phenylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3374189
N-[3-(diethylcarbamoyl)-4-piperidin-1-ylphenyl]naphthalene-1-carboxamide
CID 1066031
5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide
CID 42673473

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide?
The IUPAC name of 5-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide (CID 42676112) is 5-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide.
What is the SMILES notation for 5-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide?
The canonical SMILES for 5-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cc(NC(=O)c2ccccc2Cl)ccc1N1CCCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide?
The InChIKey is YWUVTJKMWXYUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N4O3/c1-3-34(4-2)30(39)25-20-23(33-28(37)24-8-5-6-9-26(24)32)14-15-27(25)35-16-7-17-36(19-18-35)29(38)21-10-12-22(31)13-11-21/h5-6,8-15,20H,3-4,7,16-19H2,1-2H3,(H,33,37).
What are the key properties of 5-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide?
5-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide has a molecular weight of 567.52 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide is sourced from PubChem (CID 42676112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).