N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide

C23H26ClN3O2 — CID 37079087

IUPACN-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)c1)C1CC1
InChIInChI=1S/C23H26ClN3O2/c24-20-9-5-17(6-10-20)16-26-11-2-12-27(14-13-26)23(29)19-3-1-4-21(15-19)25-22(28)18-7-8-18/h1,3-6,9-10,15,18H,2,7-8,11-14,16H2,(H,25,28)
InChIKeyTVQBARVUFWXEMT-UHFFFAOYSA-N
MW411.93 g/mol
LogP4.04
Rot. Bonds5

About N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide

N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide (PubChem CID 37079087) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide
PubChem CID37079087
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC NameN-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)c1)C1CC1
InChIInChI=1S/C23H26ClN3O2/c24-20-9-5-17(6-10-20)16-26-11-2-12-27(14-13-26)23(29)19-3-1-4-21(15-19)25-22(28)18-7-8-18/h1,3-6,9-10,15,18H,2,7-8,11-14,16H2,(H,25,28)
InChIKeyTVQBARVUFWXEMT-UHFFFAOYSA-N
XLogP4.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 31349274
(3-bromophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325535
1-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 45019171
N-[3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 31611202
1-(4-chlorobenzoyl)-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 50804302
(3R)-N-(3-chlorophenyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 92851283
2-methyl-N-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]phenyl]cyclopropane-1-carboxamide
CID 55650507
1-(3-chlorobenzoyl)-N-(4-chlorophenyl)piperidine-4-carboxamide
CID 113007193
1-(3-acetamidobenzoyl)-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 71681887
2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 26162077
N-[3-(3-methylpiperidine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 51149495
N-[3-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide
CID 55650668

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide (CID 37079087) is N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide is O=C(Nc1cccc(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)c1)C1CC1.
What is the InChIKey of N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide?
The InChIKey is TVQBARVUFWXEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c24-20-9-5-17(6-10-20)16-26-11-2-12-27(14-13-26)23(29)19-3-1-4-21(15-19)25-22(28)18-7-8-18/h1,3-6,9-10,15,18H,2,7-8,11-14,16H2,(H,25,28).
What are the key properties of N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide?
N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide has a molecular weight of 411.93 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 37079087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).