1-[3-oxo-3-[2-(2-phenylethyl)morpholin-4-yl]propyl]azepan-2-one

C21H30N2O3 — CID 45227906

IUPAC1-[3-oxo-3-[2-(2-phenylethyl)morpholin-4-yl]propyl]azepan-2-one
SMILESO=C1CCCCCN1CCC(=O)N1CCOC(CCc2ccccc2)C1
InChIInChI=1S/C21H30N2O3/c24-20-9-5-2-6-13-22(20)14-12-21(25)23-15-16-26-19(17-23)11-10-18-7-3-1-4-8-18/h1,3-4,7-8,19H,2,5-6,9-17H2
InChIKeyHHWCRMNVWWXHQS-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.64
Rot. Bonds6

About 1-[3-oxo-3-[2-(2-phenylethyl)morpholin-4-yl]propyl]azepan-2-one

1-[3-oxo-3-[2-(2-phenylethyl)morpholin-4-yl]propyl]azepan-2-one (PubChem CID 45227906) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-[3-oxo-3-[2-(2-phenylethyl)morpholin-4-yl]propyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-oxo-3-[2-(2-phenylethyl)morpholin-4-yl]propyl]azepan-2-one
PubChem CID45227906
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-[3-oxo-3-[2-(2-phenylethyl)morpholin-4-yl]propyl]azepan-2-one
SMILESO=C1CCCCCN1CCC(=O)N1CCOC(CCc2ccccc2)C1
InChIInChI=1S/C21H30N2O3/c24-20-9-5-2-6-13-22(20)14-12-21(25)23-15-16-26-19(17-23)11-10-18-7-3-1-4-8-18/h1,3-4,7-8,19H,2,5-6,9-17H2
InChIKeyHHWCRMNVWWXHQS-UHFFFAOYSA-N
XLogP2.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxo-4-[2-(2-phenylethyl)morpholin-4-yl]butanoic acid
CID 120550207
1-[3-[(2R)-2-(cyclohexylmethyl)morpholin-4-yl]-3-oxopropyl]azepan-2-one
CID 26405708
3-(5-methylpyrazol-1-yl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one
CID 45239749
1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]propan-1-one
CID 95968357
3-(oxazinan-2-yl)-1-[(2S)-2-(3-phenylpropyl)morpholin-4-yl]propan-1-one
CID 25489229
3-(oxazinan-2-yl)-1-[(2R)-2-(3-phenylpropyl)morpholin-4-yl]propan-1-one
CID 25489234
3-(1,2-oxazolidin-2-yl)-1-[(2R)-2-(3-phenylpropyl)morpholin-4-yl]propan-1-one
CID 42147501
1-[3-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]azepan-2-one
CID 95222110
2-[2-oxo-2-[2-(2-phenylethyl)morpholin-4-yl]ethyl]benzoic acid
CID 120550218
1-[3-[(3R)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 26328870
2-[4-(3-phenylpropanoyl)morpholin-2-yl]acetic acid
CID 66422337
oxan-4-yl-[(2R)-2-(2-phenylethyl)morpholin-4-yl]methanone
CID 25457524

Frequently Asked Questions

What is the IUPAC name of 1-[3-oxo-3-[2-(2-phenylethyl)morpholin-4-yl]propyl]azepan-2-one?
The IUPAC name of 1-[3-oxo-3-[2-(2-phenylethyl)morpholin-4-yl]propyl]azepan-2-one (CID 45227906) is 1-[3-oxo-3-[2-(2-phenylethyl)morpholin-4-yl]propyl]azepan-2-one.
What is the SMILES notation for 1-[3-oxo-3-[2-(2-phenylethyl)morpholin-4-yl]propyl]azepan-2-one?
The canonical SMILES for 1-[3-oxo-3-[2-(2-phenylethyl)morpholin-4-yl]propyl]azepan-2-one is O=C1CCCCCN1CCC(=O)N1CCOC(CCc2ccccc2)C1.
What is the InChIKey of 1-[3-oxo-3-[2-(2-phenylethyl)morpholin-4-yl]propyl]azepan-2-one?
The InChIKey is HHWCRMNVWWXHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c24-20-9-5-2-6-13-22(20)14-12-21(25)23-15-16-26-19(17-23)11-10-18-7-3-1-4-8-18/h1,3-4,7-8,19H,2,5-6,9-17H2.
What are the key properties of 1-[3-oxo-3-[2-(2-phenylethyl)morpholin-4-yl]propyl]azepan-2-one?
1-[3-oxo-3-[2-(2-phenylethyl)morpholin-4-yl]propyl]azepan-2-one has a molecular weight of 358.48 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-oxo-3-[2-(2-phenylethyl)morpholin-4-yl]propyl]azepan-2-one is sourced from PubChem (CID 45227906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).