(3R)-4-[2-(4-ethoxyphenyl)acetyl]-3-methyl-1,4-diazepan-2-one

C16H22N2O3 — CID 99791509

IUPAC(3R)-4-[2-(4-ethoxyphenyl)acetyl]-3-methyl-1,4-diazepan-2-one
SMILESCCOc1ccc(CC(=O)N2CCCNC(=O)[C@H]2C)cc1
InChIInChI=1S/C16H22N2O3/c1-3-21-14-7-5-13(6-8-14)11-15(19)18-10-4-9-17-16(20)12(18)2/h5-8,12H,3-4,9-11H2,1-2H3,(H,17,20)/t12-/m1/s1
InChIKeyFKXUJCPODSNKBM-GFCCVEGCSA-N
MW290.36 g/mol
LogP1.36
Rot. Bonds4

About (3R)-4-[2-(4-ethoxyphenyl)acetyl]-3-methyl-1,4-diazepan-2-one

(3R)-4-[2-(4-ethoxyphenyl)acetyl]-3-methyl-1,4-diazepan-2-one (PubChem CID 99791509) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3R)-4-[2-(4-ethoxyphenyl)acetyl]-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-4-[2-(4-ethoxyphenyl)acetyl]-3-methyl-1,4-diazepan-2-one
PubChem CID99791509
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(3R)-4-[2-(4-ethoxyphenyl)acetyl]-3-methyl-1,4-diazepan-2-one
SMILESCCOc1ccc(CC(=O)N2CCCNC(=O)[C@H]2C)cc1
InChIInChI=1S/C16H22N2O3/c1-3-21-14-7-5-13(6-8-14)11-15(19)18-10-4-9-17-16(20)12(18)2/h5-8,12H,3-4,9-11H2,1-2H3,(H,17,20)/t12-/m1/s1
InChIKeyFKXUJCPODSNKBM-GFCCVEGCSA-N
XLogP1.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-ethoxyphenoxy)acetyl]-3-methylpiperazin-2-one
CID 63373690
4-[2-(4-ethoxyphenyl)acetyl]-1,3-dimethylpiperazin-2-one
CID 110741176
1-(2,3-dimethylpiperazin-1-yl)-2-(4-ethoxyphenyl)ethanone;hydrochloride
CID 120569760
2-(4-ethoxyphenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61408770
3-methyl-4-[2-(4-methylphenoxy)acetyl]piperazin-2-one
CID 63078352
2-(4-ethoxyphenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 60742792
1-(4-ethoxyphenyl)-3-methyl-4-(2-phenylacetyl)piperazin-2-one
CID 46036035
(2S)-N-[2-(4-cyanophenoxy)ethyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide
CID 124623151
3-methyl-4-(2-phenoxyacetyl)piperazin-2-one
CID 63079192
3-[(2R)-1-[2-(4-ethoxyphenyl)acetyl]piperidin-2-yl]propanoic acid
CID 124683557
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 94080642
2-(4-ethoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 56825085

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-(4-ethoxyphenyl)acetyl]-3-methyl-1,4-diazepan-2-one?
The IUPAC name of (3R)-4-[2-(4-ethoxyphenyl)acetyl]-3-methyl-1,4-diazepan-2-one (CID 99791509) is (3R)-4-[2-(4-ethoxyphenyl)acetyl]-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-4-[2-(4-ethoxyphenyl)acetyl]-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for (3R)-4-[2-(4-ethoxyphenyl)acetyl]-3-methyl-1,4-diazepan-2-one is CCOc1ccc(CC(=O)N2CCCNC(=O)[C@H]2C)cc1.
What is the InChIKey of (3R)-4-[2-(4-ethoxyphenyl)acetyl]-3-methyl-1,4-diazepan-2-one?
The InChIKey is FKXUJCPODSNKBM-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-21-14-7-5-13(6-8-14)11-15(19)18-10-4-9-17-16(20)12(18)2/h5-8,12H,3-4,9-11H2,1-2H3,(H,17,20)/t12-/m1/s1.
What are the key properties of (3R)-4-[2-(4-ethoxyphenyl)acetyl]-3-methyl-1,4-diazepan-2-one?
(3R)-4-[2-(4-ethoxyphenyl)acetyl]-3-methyl-1,4-diazepan-2-one has a molecular weight of 290.36 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-(4-ethoxyphenyl)acetyl]-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 99791509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).