4-benzoyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide

C25H30N4O3 — CID 112826100

IUPAC4-benzoyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCCN(C(=O)c3ccccc3)CC2)c1C(=O)N1CCCC1
InChIInChI=1S/C25H30N4O3/c1-19-9-7-12-21(22(19)24(31)27-13-5-6-14-27)26-25(32)29-16-8-15-28(17-18-29)23(30)20-10-3-2-4-11-20/h2-4,7,9-12H,5-6,8,13-18H2,1H3,(H,26,32)
InChIKeyZSVFLQMRZFSDSR-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.61
Rot. Bonds3

About 4-benzoyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide

4-benzoyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 112826100) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-benzoyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-benzoyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID112826100
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name4-benzoyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCCN(C(=O)c3ccccc3)CC2)c1C(=O)N1CCCC1
InChIInChI=1S/C25H30N4O3/c1-19-9-7-12-21(22(19)24(31)27-13-5-6-14-27)26-25(32)29-16-8-15-28(17-18-29)23(30)20-10-3-2-4-11-20/h2-4,7,9-12H,5-6,8,13-18H2,1H3,(H,26,32)
InChIKeyZSVFLQMRZFSDSR-UHFFFAOYSA-N
XLogP3.61
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylphenyl)azepane-1-carboxamide
CID 19165583
3-amino-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 119715820
2-iodo-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55715681
4-amino-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119715803
N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 119285186
4-benzoyl-N-(2-cyclopentylsulfanylphenyl)-1,4-diazepane-1-carboxamide
CID 112825876
(3R)-3-(N,4-dimethylanilino)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 97308062
4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide
CID 112825360
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
4-benzoyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 18101727
4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
CID 24948679
4-benzoyl-N-(2-chloro-4-iodophenyl)-1,4-diazepane-1-carboxamide
CID 112825618

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-benzoyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide (CID 112826100) is 4-benzoyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-benzoyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-benzoyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide is Cc1cccc(NC(=O)N2CCCN(C(=O)c3ccccc3)CC2)c1C(=O)N1CCCC1.
What is the InChIKey of 4-benzoyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is ZSVFLQMRZFSDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-19-9-7-12-21(22(19)24(31)27-13-5-6-14-27)26-25(32)29-16-8-15-28(17-18-29)23(30)20-10-3-2-4-11-20/h2-4,7,9-12H,5-6,8,13-18H2,1H3,(H,26,32).
What are the key properties of 4-benzoyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide?
4-benzoyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112826100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).