1-[(4-methoxyphenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide

C22H33N3O3 — CID 20968398

IUPAC1-[(4-methoxyphenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CN2CC(C(=O)NCCCN3CCCC(C)C3)CC2=O)cc1
InChIInChI=1S/C22H33N3O3/c1-17-5-3-11-24(14-17)12-4-10-23-22(27)19-13-21(26)25(16-19)15-18-6-8-20(28-2)9-7-18/h6-9,17,19H,3-5,10-16H2,1-2H3,(H,23,27)
InChIKeyMXRYHDITOLQRKW-UHFFFAOYSA-N
MW387.52 g/mol
LogP2.28
Rot. Bonds8

About 1-[(4-methoxyphenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide

1-[(4-methoxyphenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 20968398) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID20968398
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name1-[(4-methoxyphenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CN2CC(C(=O)NCCCN3CCCC(C)C3)CC2=O)cc1
InChIInChI=1S/C22H33N3O3/c1-17-5-3-11-24(14-17)12-4-10-23-22(27)19-13-21(26)25(16-19)15-18-6-8-20(28-2)9-7-18/h6-9,17,19H,3-5,10-16H2,1-2H3,(H,23,27)
InChIKeyMXRYHDITOLQRKW-UHFFFAOYSA-N
XLogP2.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide (CID 20968398) is 1-[(4-methoxyphenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(CN2CC(C(=O)NCCCN3CCCC(C)C3)CC2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MXRYHDITOLQRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-17-5-3-11-24(14-17)12-4-10-23-22(27)19-13-21(26)25(16-19)15-18-6-8-20(28-2)9-7-18/h6-9,17,19H,3-5,10-16H2,1-2H3,(H,23,27).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
1-[(4-methoxyphenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 387.52 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 20968398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).