4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one

C27H35N3O2 — CID 132779004

IUPAC4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)C2CCNCC2)CC(Cc2ccccc2-c2ccc(C)cc2)C1=O
InChIInChI=1S/C27H35N3O2/c1-3-29-16-17-30(26(31)22-12-14-28-15-13-22)19-24(27(29)32)18-23-6-4-5-7-25(23)21-10-8-20(2)9-11-21/h4-11,22,24,28H,3,12-19H2,1-2H3
InChIKeySVFWXYACVBNEJY-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.51
Rot. Bonds5

About 4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one

4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one (PubChem CID 132779004) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one
PubChem CID132779004
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)C2CCNCC2)CC(Cc2ccccc2-c2ccc(C)cc2)C1=O
InChIInChI=1S/C27H35N3O2/c1-3-29-16-17-30(26(31)22-12-14-28-15-13-22)19-24(27(29)32)18-23-6-4-5-7-25(23)21-10-8-20(2)9-11-21/h4-11,22,24,28H,3,12-19H2,1-2H3
InChIKeySVFWXYACVBNEJY-UHFFFAOYSA-N
XLogP3.51
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(2-phenylphenyl)methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 132779005
1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 110123369
4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
CID 110230701
(6S)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methyltriazol-1-yl)acetyl]-1,4-diazepan-5-one
CID 92591558
3-[4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propanamide
CID 110091708
1-(cyclobutanecarbonyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230217
(6R)-1-(cyclopentanecarbonyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92608529
6-[[3-(3-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 132779400
6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 110230718
(6S)-1-(cyclopentanecarbonyl)-4-prop-2-enyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548518
1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-ethyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230228
(6S)-4-ethyl-6-[(2-phenylphenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 92591610

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one (CID 132779004) is 4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one is CCN1CCN(C(=O)C2CCNCC2)CC(Cc2ccccc2-c2ccc(C)cc2)C1=O.
What is the InChIKey of 4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one?
The InChIKey is SVFWXYACVBNEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-3-29-16-17-30(26(31)22-12-14-28-15-13-22)19-24(27(29)32)18-23-6-4-5-7-25(23)21-10-8-20(2)9-11-21/h4-11,22,24,28H,3,12-19H2,1-2H3.
What are the key properties of 4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one?
4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one has a molecular weight of 433.60 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 132779004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).