3-[4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propanamide

C24H31N3O2 — CID 110091708

IUPAC3-[4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propanamide
SMILESCCN1CCN(CCC(N)=O)CC(Cc2ccccc2-c2ccc(C)cc2)C1=O
InChIInChI=1S/C24H31N3O2/c1-3-27-15-14-26(13-12-23(25)28)17-21(24(27)29)16-20-6-4-5-7-22(20)19-10-8-18(2)9-11-19/h4-11,21H,3,12-17H2,1-2H3,(H2,25,28)
InChIKeyDGSUSZFUKKEHLZ-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.86
Rot. Bonds7

About 3-[4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propanamide

3-[4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propanamide (PubChem CID 110091708) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-[4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound Name3-[4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propanamide
PubChem CID110091708
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name3-[4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propanamide
SMILESCCN1CCN(CCC(N)=O)CC(Cc2ccccc2-c2ccc(C)cc2)C1=O
InChIInChI=1S/C24H31N3O2/c1-3-27-15-14-26(13-12-23(25)28)17-21(24(27)29)16-20-6-4-5-7-22(20)19-10-8-18(2)9-11-19/h4-11,21H,3,12-17H2,1-2H3,(H2,25,28)
InChIKeyDGSUSZFUKKEHLZ-UHFFFAOYSA-N
XLogP2.86
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]propanamide
CID 132778423
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-(piperidine-4-carbonyl)-1,4-diazepan-5-one
CID 132779004
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
(6S)-4-ethyl-1-(pyridin-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591666
6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 110230718
4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230137
(6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one
CID 92587200
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-1-[(4-hydroxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124989319
(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591664

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propanamide?
The IUPAC name of 3-[4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propanamide (CID 110091708) is 3-[4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for 3-[4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for 3-[4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propanamide is CCN1CCN(CCC(N)=O)CC(Cc2ccccc2-c2ccc(C)cc2)C1=O.
What is the InChIKey of 3-[4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propanamide?
The InChIKey is DGSUSZFUKKEHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-3-27-15-14-26(13-12-23(25)28)17-21(24(27)29)16-20-6-4-5-7-22(20)19-10-8-18(2)9-11-19/h4-11,21H,3,12-17H2,1-2H3,(H2,25,28).
What are the key properties of 3-[4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propanamide?
3-[4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propanamide has a molecular weight of 393.53 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 110091708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).