1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one

C21H29N3O2 — CID 46062404

IUPAC1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one
SMILESC=CCN1CCN(C(=O)C2CCN(c3ccc(C(C)C)cc3)C2=O)CC1
InChIInChI=1S/C21H29N3O2/c1-4-10-22-12-14-23(15-13-22)20(25)19-9-11-24(21(19)26)18-7-5-17(6-8-18)16(2)3/h4-8,16,19H,1,9-15H2,2-3H3
InChIKeyAUWBBJMORPTKCX-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.49
Rot. Bonds5

About 1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one

1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one (PubChem CID 46062404) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one
PubChem CID46062404
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one
SMILESC=CCN1CCN(C(=O)C2CCN(c3ccc(C(C)C)cc3)C2=O)CC1
InChIInChI=1S/C21H29N3O2/c1-4-10-22-12-14-23(15-13-22)20(25)19-9-11-24(21(19)26)18-7-5-17(6-8-18)16(2)3/h4-8,16,19H,1,9-15H2,2-3H3
InChIKeyAUWBBJMORPTKCX-UHFFFAOYSA-N
XLogP2.49
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 119564103
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 119547074
3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride
CID 119542482
1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119167948
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 120819107
3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119257620
2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid
CID 125134124
N-(2-methylpropyl)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42853497
2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid
CID 119172571
1-(4-chlorophenyl)-3-[4-(2-methylpropoxy)piperidine-1-carbonyl]pyrrolidin-2-one
CID 86829976
N-(1-aminopropan-2-yl)-N-methyl-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119585315
1-(4-methylphenyl)-3-[(2S)-2-methyl-4-prop-2-enoylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 166410956

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one (CID 46062404) is 1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one is C=CCN1CCN(C(=O)C2CCN(c3ccc(C(C)C)cc3)C2=O)CC1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one?
The InChIKey is AUWBBJMORPTKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-4-10-22-12-14-23(15-13-22)20(25)19-9-11-24(21(19)26)18-7-5-17(6-8-18)16(2)3/h4-8,16,19H,1,9-15H2,2-3H3.
What are the key properties of 1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one?
1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one has a molecular weight of 355.48 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 46062404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).