1-[(4-methylphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-2-carboxamide

C22H33N3O2 — CID 3242825

IUPAC1-[(4-methylphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1ccc(CN2C(=O)CCC2C(=O)NCCCN2CCCCC2C)cc1
InChIInChI=1S/C22H33N3O2/c1-17-7-9-19(10-8-17)16-25-20(11-12-21(25)26)22(27)23-13-5-15-24-14-4-3-6-18(24)2/h7-10,18,20H,3-6,11-16H2,1-2H3,(H,23,27)
InChIKeyNFYHWEHPTKUGPO-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.87
Rot. Bonds7

About 1-[(4-methylphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-2-carboxamide

1-[(4-methylphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 3242825) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID3242825
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name1-[(4-methylphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1ccc(CN2C(=O)CCC2C(=O)NCCCN2CCCCC2C)cc1
InChIInChI=1S/C22H33N3O2/c1-17-7-9-19(10-8-17)16-25-20(11-12-21(25)26)22(27)23-13-5-15-24-14-4-3-6-18(24)2/h7-10,18,20H,3-6,11-16H2,1-2H3,(H,23,27)
InChIKeyNFYHWEHPTKUGPO-UHFFFAOYSA-N
XLogP2.87
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-[(4-methylphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-2-carboxamide (CID 3242825) is 1-[(4-methylphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-2-carboxamide is Cc1ccc(CN2C(=O)CCC2C(=O)NCCCN2CCCCC2C)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is NFYHWEHPTKUGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-17-7-9-19(10-8-17)16-25-20(11-12-21(25)26)22(27)23-13-5-15-24-14-4-3-6-18(24)2/h7-10,18,20H,3-6,11-16H2,1-2H3,(H,23,27).
What are the key properties of 1-[(4-methylphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-2-carboxamide?
1-[(4-methylphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 3242825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).