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N-(3-methylbutyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide

C17H26N2O — CID 53207717

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(3-methylbutyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(C2CCCN2C(=O)NCCC(C)C)cc1
InChIInChI=1S/C17H26N2O/c1-13(2)10-11-18-17(20)19-12-4-5-16(19)15-8-6-14(3)7-9-15/h6-9,13,16H,4-5,10-12H2,1-3H3,(H,18,20)
InChIKeyKWONCPWIGOCOGU-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.89
Rot. Bonds4

About N-(3-methylbutyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide

N-(3-methylbutyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide (PubChem CID 53207717) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
PubChem CID53207717
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC NameN-(3-methylbutyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(C2CCCN2C(=O)NCCC(C)C)cc1
InChIInChI=1S/C17H26N2O/c1-13(2)10-11-18-17(20)19-12-4-5-16(19)15-8-6-14(3)7-9-15/h6-9,13,16H,4-5,10-12H2,1-3H3,(H,18,20)
InChIKeyKWONCPWIGOCOGU-UHFFFAOYSA-N
XLogP3.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(3-methylbutyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide (CID 53207717) is N-(3-methylbutyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide is Cc1ccc(C2CCCN2C(=O)NCCC(C)C)cc1.
What is the InChIKey of N-(3-methylbutyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is KWONCPWIGOCOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-13(2)10-11-18-17(20)19-12-4-5-16(19)15-8-6-14(3)7-9-15/h6-9,13,16H,4-5,10-12H2,1-3H3,(H,18,20).
What are the key properties of N-(3-methylbutyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide?
N-(3-methylbutyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 274.41 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 53207717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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