4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one

C22H26N2O3 — CID 56879731

IUPAC4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)c2cccc(C)c2O)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H26N2O3/c1-3-18-15-23(22(27)19-11-7-8-16(2)21(19)26)13-12-20(25)24(18)14-17-9-5-4-6-10-17/h4-11,18,26H,3,12-15H2,1-2H3
InChIKeyXFXIHVUVCCHLMQ-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.35
Rot. Bonds4

About 4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one

4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one (PubChem CID 56879731) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
PubChem CID56879731
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)c2cccc(C)c2O)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H26N2O3/c1-3-18-15-23(22(27)19-11-7-8-16(2)21(19)26)13-12-20(25)24(18)14-17-9-5-4-6-10-17/h4-11,18,26H,3,12-15H2,1-2H3
InChIKeyXFXIHVUVCCHLMQ-UHFFFAOYSA-N
XLogP3.35
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one
CID 56879846
(3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one
CID 95559006
(3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
CID 95545417
4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one
CID 56868853
4-benzyl-3-ethyl-1-(quinoline-8-carbonyl)-1,4-diazepan-5-one
CID 56881216
4-benzyl-3-ethyl-1-(3-methylfuran-2-carbonyl)-1,4-diazepan-5-one
CID 56880035
4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 56863902
(3R)-4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 95557958
4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 56878549
(3S)-4-benzyl-3-ethyl-1-(3-methyl-1,2-oxazole-5-carbonyl)-1,4-diazepan-5-one
CID 95435607
(3S)-4-benzyl-3-ethyl-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95455882

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one (CID 56879731) is 4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one is CCC1CN(C(=O)c2cccc(C)c2O)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one?
The InChIKey is XFXIHVUVCCHLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-3-18-15-23(22(27)19-11-7-8-16(2)21(19)26)13-12-20(25)24(18)14-17-9-5-4-6-10-17/h4-11,18,26H,3,12-15H2,1-2H3.
What are the key properties of 4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one?
4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one has a molecular weight of 366.46 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 56879731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).