3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one

C21H31N3O2 — CID 119547074

IUPAC3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
SMILESCNCC1CCN(C(=O)C2CCN(c3ccc(C(C)C)cc3)C2=O)CC1
InChIInChI=1S/C21H31N3O2/c1-15(2)17-4-6-18(7-5-17)24-13-10-19(21(24)26)20(25)23-11-8-16(9-12-23)14-22-3/h4-7,15-16,19,22H,8-14H2,1-3H3
InChIKeyAPGRHNYBGKLXNV-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.62
Rot. Bonds5

About 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one

3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one (PubChem CID 119547074) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
PubChem CID119547074
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
SMILESCNCC1CCN(C(=O)C2CCN(c3ccc(C(C)C)cc3)C2=O)CC1
InChIInChI=1S/C21H31N3O2/c1-15(2)17-4-6-18(7-5-17)24-13-10-19(21(24)26)20(25)23-11-8-16(9-12-23)14-22-3/h4-7,15-16,19,22H,8-14H2,1-3H3
InChIKeyAPGRHNYBGKLXNV-UHFFFAOYSA-N
XLogP2.62
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride
CID 119542482
3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 119564103
1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 46062404
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 120819107
1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119167948
1-(4-chlorophenyl)-3-[4-(2-methylpropoxy)piperidine-1-carbonyl]pyrrolidin-2-one
CID 86829976
3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119257620
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
2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid
CID 125134124
N-(3-aminopropyl)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119409081
N-(4-fluorophenyl)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 46048508

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one (CID 119547074) is 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one is CNCC1CCN(C(=O)C2CCN(c3ccc(C(C)C)cc3)C2=O)CC1.
What is the InChIKey of 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one?
The InChIKey is APGRHNYBGKLXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-15(2)17-4-6-18(7-5-17)24-13-10-19(21(24)26)20(25)23-11-8-16(9-12-23)14-22-3/h4-7,15-16,19,22H,8-14H2,1-3H3.
What are the key properties of 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one?
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one has a molecular weight of 357.50 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 119547074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).