N-(3-imidazol-1-ylpropyl)-3,4-dimethylbenzamide

C15H19N3O — CID 2862530

IUPACN-(3-imidazol-1-ylpropyl)-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCCn2ccnc2)cc1C
InChIInChI=1S/C15H19N3O/c1-12-4-5-14(10-13(12)2)15(19)17-6-3-8-18-9-7-16-11-18/h4-5,7,9-11H,3,6,8H2,1-2H3,(H,17,19)
InChIKeyZFRBPCDCEGSAQZ-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.32
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-3,4-dimethylbenzamide

N-(3-imidazol-1-ylpropyl)-3,4-dimethylbenzamide (PubChem CID 2862530) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-3,4-dimethylbenzamide
PubChem CID2862530
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC NameN-(3-imidazol-1-ylpropyl)-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCCn2ccnc2)cc1C
InChIInChI=1S/C15H19N3O/c1-12-4-5-14(10-13(12)2)15(19)17-6-3-8-18-9-7-16-11-18/h4-5,7,9-11H,3,6,8H2,1-2H3,(H,17,19)
InChIKeyZFRBPCDCEGSAQZ-UHFFFAOYSA-N
XLogP2.32
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.32
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 N-(3-imidazol-1-ylpropyl)-3,4-dimethylbenzamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-3,4-dimethylbenzamide (CID 2862530) is N-(3-imidazol-1-ylpropyl)-3,4-dimethylbenzamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3,4-dimethylbenzamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCCCn2ccnc2)cc1C.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3,4-dimethylbenzamide?
The InChIKey is ZFRBPCDCEGSAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-12-4-5-14(10-13(12)2)15(19)17-6-3-8-18-9-7-16-11-18/h4-5,7,9-11H,3,6,8H2,1-2H3,(H,17,19).
What are the key properties of N-(3-imidazol-1-ylpropyl)-3,4-dimethylbenzamide?
N-(3-imidazol-1-ylpropyl)-3,4-dimethylbenzamide has a molecular weight of 257.34 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-3,4-dimethylbenzamide is sourced from PubChem (CID 2862530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).