1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C18H26N2O2 — CID 4057718

IUPAC1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CC(=O)N(CCC(C)C)C2)cc1
InChIInChI=1S/C18H26N2O2/c1-13(2)8-9-20-12-16(10-17(20)21)18(22)19-11-15-6-4-14(3)5-7-15/h4-7,13,16H,8-12H2,1-3H3,(H,19,22)
InChIKeyKADJOGRTOHAJKZ-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.51
Rot. Bonds6

About 1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 4057718) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID4057718
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CC(=O)N(CCC(C)C)C2)cc1
InChIInChI=1S/C18H26N2O2/c1-13(2)8-9-20-12-16(10-17(20)21)18(22)19-11-15-6-4-14(3)5-7-15/h4-7,13,16H,8-12H2,1-3H3,(H,19,22)
InChIKeyKADJOGRTOHAJKZ-UHFFFAOYSA-N
XLogP2.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 4057718) is 1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(CNC(=O)C2CC(=O)N(CCC(C)C)C2)cc1.
What is the InChIKey of 1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KADJOGRTOHAJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-13(2)8-9-20-12-16(10-17(20)21)18(22)19-11-15-6-4-14(3)5-7-15/h4-7,13,16H,8-12H2,1-3H3,(H,19,22).
What are the key properties of 1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 302.42 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 4057718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).