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

C27H34N4O3 — CID 42675254

IUPAC5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2ccccc2)ccc1N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C27H34N4O3/c1-3-29(4-2)27(34)23-19-22(28-25(32)20-9-6-5-7-10-20)13-14-24(23)30-15-8-16-31(18-17-30)26(33)21-11-12-21/h5-7,9-10,13-14,19,21H,3-4,8,11-12,15-18H2,1-2H3,(H,28,32)
InChIKeyCHRBZAODODXYNY-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.87
Rot. Bonds7

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

5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide (PubChem CID 42675254) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
PubChem CID42675254
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2ccccc2)ccc1N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C27H34N4O3/c1-3-29(4-2)27(34)23-19-22(28-25(32)20-9-6-5-7-10-20)13-14-24(23)30-15-8-16-31(18-17-30)26(33)21-11-12-21/h5-7,9-10,13-14,19,21H,3-4,8,11-12,15-18H2,1-2H3,(H,28,32)
InChIKeyCHRBZAODODXYNY-UHFFFAOYSA-N
XLogP3.87
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.87
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-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675297
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
N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42675412
5-(cyclopropanecarbonylamino)-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 771581
5-[(2-chlorobenzoyl)amino]-2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42676112
N,N-diethyl-5-[(4-ethylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 1066044
5-[(4-chlorobenzoyl)amino]-N,N-diethyl-2-piperidin-1-ylbenzamide
CID 1066011
5-amino-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42671656

Frequently Asked Questions

What is the IUPAC name of 5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide?
The IUPAC name of 5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide (CID 42675254) is 5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide.
What is the SMILES notation for 5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide?
The canonical SMILES for 5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cc(NC(=O)c2ccccc2)ccc1N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of 5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide?
The InChIKey is CHRBZAODODXYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-3-29(4-2)27(34)23-19-22(28-25(32)20-9-6-5-7-10-20)13-14-24(23)30-15-8-16-31(18-17-30)26(33)21-11-12-21/h5-7,9-10,13-14,19,21H,3-4,8,11-12,15-18H2,1-2H3,(H,28,32).
What are the key properties of 5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide?
5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide has a molecular weight of 462.59 g/mol, XLogP of 3.87, 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-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide is sourced from PubChem (CID 42675254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).