5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide

C29H38N4O3 — CID 42675297

IUPAC5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2ccccc2)ccc1N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C29H38N4O3/c1-3-31(4-2)29(36)25-21-24(30-27(34)22-11-6-5-7-12-22)15-16-26(25)32-17-10-18-33(20-19-32)28(35)23-13-8-9-14-23/h5-7,11-12,15-16,21,23H,3-4,8-10,13-14,17-20H2,1-2H3,(H,30,34)
InChIKeyYKOUZIRHEFSLNX-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.65
Rot. Bonds7

About 5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide

5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide (PubChem CID 42675297) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
PubChem CID42675297
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2ccccc2)ccc1N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C29H38N4O3/c1-3-31(4-2)29(36)25-21-24(30-27(34)22-11-6-5-7-12-22)15-16-26(25)32-17-10-18-33(20-19-32)28(35)23-13-8-9-14-23/h5-7,11-12,15-16,21,23H,3-4,8-10,13-14,17-20H2,1-2H3,(H,30,34)
InChIKeyYKOUZIRHEFSLNX-UHFFFAOYSA-N
XLogP4.65
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.65
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-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675254
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethyl-5-[(3-fluorobenzoyl)amino]benzamide
CID 42675257
5-benzamido-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 42757077
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 42675249
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide
CID 42673115
N,N-diethyl-5-[(4-phenylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3374189
5-amino-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42671656
4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 42675434
5-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42676112
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
N,N-diethyl-5-[(4-ethylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 1066044

Frequently Asked Questions

What is the IUPAC name of 5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide?
The IUPAC name of 5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide (CID 42675297) is 5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide.
What is the SMILES notation for 5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide?
The canonical SMILES for 5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cc(NC(=O)c2ccccc2)ccc1N1CCCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of 5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide?
The InChIKey is YKOUZIRHEFSLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-3-31(4-2)29(36)25-21-24(30-27(34)22-11-6-5-7-12-22)15-16-26(25)32-17-10-18-33(20-19-32)28(35)23-13-8-9-14-23/h5-7,11-12,15-16,21,23H,3-4,8-10,13-14,17-20H2,1-2H3,(H,30,34).
What are the key properties of 5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide?
5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide has a molecular weight of 490.65 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide is sourced from PubChem (CID 42675297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).