N-(3-imidazol-1-ylpropyl)prop-2-enamide

C9H13N3O — CID 43616372

IUPACN-(3-imidazol-1-ylpropyl)prop-2-enamide
SMILESC=CC(=O)NCCCn1ccnc1
InChIInChI=1S/C9H13N3O/c1-2-9(13)11-4-3-6-12-7-5-10-8-12/h2,5,7-8H,1,3-4,6H2,(H,11,13)
InChIKeyBSQYFPNINMNIGM-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.58
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)prop-2-enamide

N-(3-imidazol-1-ylpropyl)prop-2-enamide (PubChem CID 43616372) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)prop-2-enamide
PubChem CID43616372
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC NameN-(3-imidazol-1-ylpropyl)prop-2-enamide
SMILESC=CC(=O)NCCCn1ccnc1
InChIInChI=1S/C9H13N3O/c1-2-9(13)11-4-3-6-12-7-5-10-8-12/h2,5,7-8H,1,3-4,6H2,(H,11,13)
InChIKeyBSQYFPNINMNIGM-UHFFFAOYSA-N
XLogP0.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(3-imidazol-1-ylpropyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)prop-2-enamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)prop-2-enamide (CID 43616372) is N-(3-imidazol-1-ylpropyl)prop-2-enamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)prop-2-enamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)prop-2-enamide is C=CC(=O)NCCCn1ccnc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)prop-2-enamide?
The InChIKey is BSQYFPNINMNIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-2-9(13)11-4-3-6-12-7-5-10-8-12/h2,5,7-8H,1,3-4,6H2,(H,11,13).
What are the key properties of N-(3-imidazol-1-ylpropyl)prop-2-enamide?
N-(3-imidazol-1-ylpropyl)prop-2-enamide has a molecular weight of 179.22 g/mol, XLogP of 0.58, 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)prop-2-enamide is sourced from PubChem (CID 43616372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).