N-(3-imidazol-1-ylpropyl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide

C18H18N4O2 — CID 3242272

IUPACN-(3-imidazol-1-ylpropyl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
SMILESO=C(NCCCn1ccnc1)c1noc2c1CCc1ccccc1-2
InChIInChI=1S/C18H18N4O2/c23-18(20-8-3-10-22-11-9-19-12-22)16-15-7-6-13-4-1-2-5-14(13)17(15)24-21-16/h1-2,4-5,9,11-12H,3,6-8,10H2,(H,20,23)
InChIKeyOFCDNSLTFZEDEM-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.46
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide

N-(3-imidazol-1-ylpropyl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (PubChem CID 3242272) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
PubChem CID3242272
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC NameN-(3-imidazol-1-ylpropyl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
SMILESO=C(NCCCn1ccnc1)c1noc2c1CCc1ccccc1-2
InChIInChI=1S/C18H18N4O2/c23-18(20-8-3-10-22-11-9-19-12-22)16-15-7-6-13-4-1-2-5-14(13)17(15)24-21-16/h1-2,4-5,9,11-12H,3,6-8,10H2,(H,20,23)
InChIKeyOFCDNSLTFZEDEM-UHFFFAOYSA-N
XLogP2.46
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-imidazol-1-ylpropyl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide 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)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (CID 3242272) is N-(3-imidazol-1-ylpropyl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide is O=C(NCCCn1ccnc1)c1noc2c1CCc1ccccc1-2.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The InChIKey is OFCDNSLTFZEDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c23-18(20-8-3-10-22-11-9-19-12-22)16-15-7-6-13-4-1-2-5-14(13)17(15)24-21-16/h1-2,4-5,9,11-12H,3,6-8,10H2,(H,20,23).
What are the key properties of N-(3-imidazol-1-ylpropyl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
N-(3-imidazol-1-ylpropyl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide has a molecular weight of 322.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide is sourced from PubChem (CID 3242272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).