1-[1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one

C20H27N3O4 — CID 72899093

IUPAC1-[1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CCN2CC(C(=O)N3CCNC(=O)CC3)CCC2=O)cc1
InChIInChI=1S/C20H27N3O4/c1-27-17-5-2-15(3-6-17)8-11-23-14-16(4-7-19(23)25)20(26)22-12-9-18(24)21-10-13-22/h2-3,5-6,16H,4,7-14H2,1H3,(H,21,24)
InChIKeyMDRZVFKQWOOZBM-UHFFFAOYSA-N
MW373.45 g/mol
LogP0.82
Rot. Bonds5

About 1-[1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one

1-[1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one (PubChem CID 72899093) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-[1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one
PubChem CID72899093
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name1-[1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CCN2CC(C(=O)N3CCNC(=O)CC3)CCC2=O)cc1
InChIInChI=1S/C20H27N3O4/c1-27-17-5-2-15(3-6-17)8-11-23-14-16(4-7-19(23)25)20(26)22-12-9-18(24)21-10-13-22/h2-3,5-6,16H,4,7-14H2,1H3,(H,21,24)
InChIKeyMDRZVFKQWOOZBM-UHFFFAOYSA-N
XLogP0.82
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-(4-acetylpiperazine-1-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one
CID 26334745
5-[1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
CID 110201685
4-[(3S)-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazin-2-one
CID 29022609
4-[1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazin-2-one
CID 45241287
4-[(3R)-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazin-2-one
CID 29022610
4-[(3R)-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]piperazin-2-one
CID 26331597
(5S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one
CID 42462493
N-(2-hydroxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 72920179
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 113184636
ethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 42380861
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679
(3R)-1-[2-(4-methoxyphenyl)ethyl]-N-(oxan-4-yl)-6-oxopiperidine-3-carboxamide
CID 25280204

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one (CID 72899093) is 1-[1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one is COc1ccc(CCN2CC(C(=O)N3CCNC(=O)CC3)CCC2=O)cc1.
What is the InChIKey of 1-[1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one?
The InChIKey is MDRZVFKQWOOZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-27-17-5-2-15(3-6-17)8-11-23-14-16(4-7-19(23)25)20(26)22-12-9-18(24)21-10-13-22/h2-3,5-6,16H,4,7-14H2,1H3,(H,21,24).
What are the key properties of 1-[1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one?
1-[1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one has a molecular weight of 373.45 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 72899093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).