4-(1-acetylpiperidine-4-carbonyl)-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one

C27H33N3O3 — CID 110088314

IUPAC4-(1-acetylpiperidine-4-carbonyl)-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
SMILESCCN1CCN(C(=O)C2CCN(C(C)=O)CC2)C(Cc2cccc(-c3ccccc3)c2)C1=O
InChIInChI=1S/C27H33N3O3/c1-3-28-16-17-30(26(32)23-12-14-29(15-13-23)20(2)31)25(27(28)33)19-21-8-7-11-24(18-21)22-9-5-4-6-10-22/h4-11,18,23,25H,3,12-17,19H2,1-2H3
InChIKeyUMQGZPJIAKYWRM-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.21
Rot. Bonds5

About 4-(1-acetylpiperidine-4-carbonyl)-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one

4-(1-acetylpiperidine-4-carbonyl)-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one (PubChem CID 110088314) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-(1-acetylpiperidine-4-carbonyl)-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(1-acetylpiperidine-4-carbonyl)-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
PubChem CID110088314
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name4-(1-acetylpiperidine-4-carbonyl)-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
SMILESCCN1CCN(C(=O)C2CCN(C(C)=O)CC2)C(Cc2cccc(-c3ccccc3)c2)C1=O
InChIInChI=1S/C27H33N3O3/c1-3-28-16-17-30(26(32)23-12-14-29(15-13-23)20(2)31)25(27(28)33)19-21-8-7-11-24(18-21)22-9-5-4-6-10-22/h4-11,18,23,25H,3,12-17,19H2,1-2H3
InChIKeyUMQGZPJIAKYWRM-UHFFFAOYSA-N
XLogP3.21
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
CID 110250541
(3R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
CID 95812106
4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110088291
(3S)-4-(cyclohexanecarbonyl)-1-ethyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95811633
(3S)-4-(5-methylpyrazine-2-carbonyl)-3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one
CID 95812111
4-ethyl-1-(2-methoxyacetyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230396
(3S)-4-(2-ethoxypyridine-3-carbonyl)-1-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95811993
(3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95812039
3-[2-[(2R)-4-ethyl-3-oxo-2-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 125010761
(3R)-1-ethyl-3-[(2-phenylphenyl)methyl]-4-(3-pyridin-3-ylpropanoyl)piperazin-2-one
CID 129453365
2-[1-(cyclobutanecarbonyl)-4-ethyl-3-oxopiperazin-2-yl]acetic acid
CID 110284362
2-[1-(cyclopentanecarbonyl)-4-ethyl-3-oxopiperazin-2-yl]acetic acid
CID 110284379

Frequently Asked Questions

What is the IUPAC name of 4-(1-acetylpiperidine-4-carbonyl)-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-(1-acetylpiperidine-4-carbonyl)-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one (CID 110088314) is 4-(1-acetylpiperidine-4-carbonyl)-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-(1-acetylpiperidine-4-carbonyl)-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-(1-acetylpiperidine-4-carbonyl)-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one is CCN1CCN(C(=O)C2CCN(C(C)=O)CC2)C(Cc2cccc(-c3ccccc3)c2)C1=O.
What is the InChIKey of 4-(1-acetylpiperidine-4-carbonyl)-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one?
The InChIKey is UMQGZPJIAKYWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-3-28-16-17-30(26(32)23-12-14-29(15-13-23)20(2)31)25(27(28)33)19-21-8-7-11-24(18-21)22-9-5-4-6-10-22/h4-11,18,23,25H,3,12-17,19H2,1-2H3.
What are the key properties of 4-(1-acetylpiperidine-4-carbonyl)-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one?
4-(1-acetylpiperidine-4-carbonyl)-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one has a molecular weight of 447.58 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetylpiperidine-4-carbonyl)-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 110088314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).