(3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one

C18H26N2O3 — CID 136587028

IUPAC(3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one
SMILESCCOc1cccc(CCC(=O)N2CCCNC(=O)[C@@H]2CC)c1
InChIInChI=1S/C18H26N2O3/c1-3-16-18(22)19-11-6-12-20(16)17(21)10-9-14-7-5-8-15(13-14)23-4-2/h5,7-8,13,16H,3-4,6,9-12H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeyWVYBTLOVJURAKV-INIZCTEOSA-N
MW318.42 g/mol
LogP2.14
Rot. Bonds6

About (3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one

(3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one (PubChem CID 136587028) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one
PubChem CID136587028
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one
SMILESCCOc1cccc(CCC(=O)N2CCCNC(=O)[C@@H]2CC)c1
InChIInChI=1S/C18H26N2O3/c1-3-16-18(22)19-11-6-12-20(16)17(21)10-9-14-7-5-8-15(13-14)23-4-2/h5,7-8,13,16H,3-4,6,9-12H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeyWVYBTLOVJURAKV-INIZCTEOSA-N
XLogP2.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(3-chloro-4-methylphenyl)propanoyl]-3-ethylpiperazin-2-one
CID 63601524
4-[3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid
CID 119184179
(3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one
CID 125143869
(3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one
CID 136586977
(3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one
CID 125144222
(3R)-4-[2-(4-ethoxyphenyl)acetyl]-3-methyl-1,4-diazepan-2-one
CID 99791509
3-(3-ethoxyphenyl)-1-imidazol-1-ylpropan-1-one
CID 94265809
2-phenylethyl 2-[(2S)-1-(3-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 9294257
3-[2-[(2S)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one
CID 136587024
3-[(3-ethoxyphenyl)methylamino]piperidin-2-one
CID 62092858
(3R)-3-ethyl-4-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-2-one
CID 92613300
3-(4-chlorophenyl)-4-[3-(3-methoxyphenyl)propanoyl]piperazin-2-one
CID 110644775

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one?
The IUPAC name of (3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one (CID 136587028) is (3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one?
The canonical SMILES for (3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one is CCOc1cccc(CCC(=O)N2CCCNC(=O)[C@@H]2CC)c1.
What is the InChIKey of (3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one?
The InChIKey is WVYBTLOVJURAKV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-3-16-18(22)19-11-6-12-20(16)17(21)10-9-14-7-5-8-15(13-14)23-4-2/h5,7-8,13,16H,3-4,6,9-12H2,1-2H3,(H,19,22)/t16-/m0/s1.
What are the key properties of (3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one?
(3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one has a molecular weight of 318.42 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one is sourced from PubChem (CID 136587028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).