N-(4,4-dimethylpentyl)-4-pyrrolidin-1-ylbenzamide

C18H28N2O — CID 110617789

IUPACN-(4,4-dimethylpentyl)-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)(C)CCCNC(=O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C18H28N2O/c1-18(2,3)11-6-12-19-17(21)15-7-9-16(10-8-15)20-13-4-5-14-20/h7-10H,4-6,11-14H2,1-3H3,(H,19,21)
InChIKeyZQKNUPVBYURXJC-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.84
Rot. Bonds5

About N-(4,4-dimethylpentyl)-4-pyrrolidin-1-ylbenzamide

N-(4,4-dimethylpentyl)-4-pyrrolidin-1-ylbenzamide (PubChem CID 110617789) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is N-(4,4-dimethylpentyl)-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(4,4-dimethylpentyl)-4-pyrrolidin-1-ylbenzamide
PubChem CID110617789
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC NameN-(4,4-dimethylpentyl)-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)(C)CCCNC(=O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C18H28N2O/c1-18(2,3)11-6-12-19-17(21)15-7-9-16(10-8-15)20-13-4-5-14-20/h7-10H,4-6,11-14H2,1-3H3,(H,19,21)
InChIKeyZQKNUPVBYURXJC-UHFFFAOYSA-N
XLogP3.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(azepan-1-yl)benzoyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 167938791
N-[2-(diethylamino)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 168514573
N-butyl-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]benzamide
CID 110675110
N-[6-(hydroxyamino)-6-oxohexyl]-4-piperidin-1-ylbenzamide
CID 59561797
N-[3-(4-piperidin-1-ylphenyl)propyl]benzamide
CID 16890191
N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide
CID 16889356
N-[3-[4-(azepan-1-yl)phenyl]propyl]benzamide
CID 16889785
4-(3,3-dimethylbutylcarbamoyl)benzoic acid
CID 113227854
N-(4-triethoxysilylbutyl)-4-[4,8,11-tris[4-(4-triethoxysilylbutylcarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzamide
CID 101222395
N-(2,2-dimethylpropyl)-4-morpholin-4-ylbenzamide
CID 110474046
4-chloro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 16889466
N-(4,4-dimethylpentyl)furan-3-carboxamide
CID 20774387

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpentyl)-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(4,4-dimethylpentyl)-4-pyrrolidin-1-ylbenzamide (CID 110617789) is N-(4,4-dimethylpentyl)-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(4,4-dimethylpentyl)-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(4,4-dimethylpentyl)-4-pyrrolidin-1-ylbenzamide is CC(C)(C)CCCNC(=O)c1ccc(N2CCCC2)cc1.
What is the InChIKey of N-(4,4-dimethylpentyl)-4-pyrrolidin-1-ylbenzamide?
The InChIKey is ZQKNUPVBYURXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-18(2,3)11-6-12-19-17(21)15-7-9-16(10-8-15)20-13-4-5-14-20/h7-10H,4-6,11-14H2,1-3H3,(H,19,21).
What are the key properties of N-(4,4-dimethylpentyl)-4-pyrrolidin-1-ylbenzamide?
N-(4,4-dimethylpentyl)-4-pyrrolidin-1-ylbenzamide has a molecular weight of 288.44 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylpentyl)-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 110617789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).