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

C20H29N3O2 — CID 119564103

IUPAC3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
SMILESCNC1CCN(C(=O)C2CCN(c3ccc(C(C)C)cc3)C2=O)CC1
InChIInChI=1S/C20H29N3O2/c1-14(2)15-4-6-17(7-5-15)23-13-10-18(20(23)25)19(24)22-11-8-16(21-3)9-12-22/h4-7,14,16,18,21H,8-13H2,1-3H3
InChIKeyVXGNOOQSFFJDOI-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.37
Rot. Bonds4

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

3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one (PubChem CID 119564103) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
PubChem CID119564103
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
SMILESCNC1CCN(C(=O)C2CCN(c3ccc(C(C)C)cc3)C2=O)CC1
InChIInChI=1S/C20H29N3O2/c1-14(2)15-4-6-17(7-5-15)23-13-10-18(20(23)25)19(24)22-11-8-16(21-3)9-12-22/h4-7,14,16,18,21H,8-13H2,1-3H3
InChIKeyVXGNOOQSFFJDOI-UHFFFAOYSA-N
XLogP2.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one (CID 119564103) is 3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one is CNC1CCN(C(=O)C2CCN(c3ccc(C(C)C)cc3)C2=O)CC1.
What is the InChIKey of 3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one?
The InChIKey is VXGNOOQSFFJDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-14(2)15-4-6-17(7-5-15)23-13-10-18(20(23)25)19(24)22-11-8-16(21-3)9-12-22/h4-7,14,16,18,21H,8-13H2,1-3H3.
What are the key properties of 3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one?
3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one has a molecular weight of 343.47 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 119564103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).