1-(2-methylphenyl)-4-[(3S)-6-oxo-1-prop-2-enylpiperidine-3-carbonyl]piperazin-2-one

C20H25N3O3 — CID 96580849

IUPAC1-(2-methylphenyl)-4-[(3S)-6-oxo-1-prop-2-enylpiperidine-3-carbonyl]piperazin-2-one
SMILESC=CCN1C[C@@H](C(=O)N2CCN(c3ccccc3C)C(=O)C2)CCC1=O
InChIInChI=1S/C20H25N3O3/c1-3-10-21-13-16(8-9-18(21)24)20(26)22-11-12-23(19(25)14-22)17-7-5-4-6-15(17)2/h3-7,16H,1,8-14H2,2H3/t16-/m0/s1
InChIKeySXAVLDSATHJUBQ-INIZCTEOSA-N
MW355.44 g/mol
LogP1.59
Rot. Bonds4

About 1-(2-methylphenyl)-4-[(3S)-6-oxo-1-prop-2-enylpiperidine-3-carbonyl]piperazin-2-one

1-(2-methylphenyl)-4-[(3S)-6-oxo-1-prop-2-enylpiperidine-3-carbonyl]piperazin-2-one (PubChem CID 96580849) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-[(3S)-6-oxo-1-prop-2-enylpiperidine-3-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-[(3S)-6-oxo-1-prop-2-enylpiperidine-3-carbonyl]piperazin-2-one
PubChem CID96580849
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-(2-methylphenyl)-4-[(3S)-6-oxo-1-prop-2-enylpiperidine-3-carbonyl]piperazin-2-one
SMILESC=CCN1C[C@@H](C(=O)N2CCN(c3ccccc3C)C(=O)C2)CCC1=O
InChIInChI=1S/C20H25N3O3/c1-3-10-21-13-16(8-9-18(21)24)20(26)22-11-12-23(19(25)14-22)17-7-5-4-6-15(17)2/h3-7,16H,1,8-14H2,2H3/t16-/m0/s1
InChIKeySXAVLDSATHJUBQ-INIZCTEOSA-N
XLogP1.59
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylphenyl)-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-2-one
CID 78081955
5-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1-prop-2-enylpiperidin-2-one
CID 90653707
(4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 9350947
ethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 42380861
1-(2-methylphenyl)-4-(2-phenylbenzoyl)piperazin-2-one
CID 70760494
N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
CID 131900696
4-[4-(diethylamino)benzoyl]-1-(2-methylphenyl)piperazin-2-one
CID 70715907
1-(2-methylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 17080667
(4S)-4-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 7438163
4-(4-ethylpiperazine-1-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 17080756
4-[2-(2,6-difluorophenyl)acetyl]-1-(2-methylphenyl)piperazin-2-one
CID 70746172
(4R)-4-(4-ethylpiperazine-1-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 9351131

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4-[(3S)-6-oxo-1-prop-2-enylpiperidine-3-carbonyl]piperazin-2-one?
The IUPAC name of 1-(2-methylphenyl)-4-[(3S)-6-oxo-1-prop-2-enylpiperidine-3-carbonyl]piperazin-2-one (CID 96580849) is 1-(2-methylphenyl)-4-[(3S)-6-oxo-1-prop-2-enylpiperidine-3-carbonyl]piperazin-2-one.
What is the SMILES notation for 1-(2-methylphenyl)-4-[(3S)-6-oxo-1-prop-2-enylpiperidine-3-carbonyl]piperazin-2-one?
The canonical SMILES for 1-(2-methylphenyl)-4-[(3S)-6-oxo-1-prop-2-enylpiperidine-3-carbonyl]piperazin-2-one is C=CCN1C[C@@H](C(=O)N2CCN(c3ccccc3C)C(=O)C2)CCC1=O.
What is the InChIKey of 1-(2-methylphenyl)-4-[(3S)-6-oxo-1-prop-2-enylpiperidine-3-carbonyl]piperazin-2-one?
The InChIKey is SXAVLDSATHJUBQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-3-10-21-13-16(8-9-18(21)24)20(26)22-11-12-23(19(25)14-22)17-7-5-4-6-15(17)2/h3-7,16H,1,8-14H2,2H3/t16-/m0/s1.
What are the key properties of 1-(2-methylphenyl)-4-[(3S)-6-oxo-1-prop-2-enylpiperidine-3-carbonyl]piperazin-2-one?
1-(2-methylphenyl)-4-[(3S)-6-oxo-1-prop-2-enylpiperidine-3-carbonyl]piperazin-2-one has a molecular weight of 355.44 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-[(3S)-6-oxo-1-prop-2-enylpiperidine-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 96580849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).