N-[3-(1H-benzimidazol-2-ylamino)propyl]-1,3-benzodioxole-5-carboxamide

C18H18N4O3 — CID 122179126

IUPACN-[3-(1H-benzimidazol-2-ylamino)propyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCCNc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N4O3/c23-17(12-6-7-15-16(10-12)25-11-24-15)19-8-3-9-20-18-21-13-4-1-2-5-14(13)22-18/h1-2,4-7,10H,3,8-9,11H2,(H,19,23)(H2,20,21,22)
InChIKeyVRNJSGUQFBELLC-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.52
Rot. Bonds6

About N-[3-(1H-benzimidazol-2-ylamino)propyl]-1,3-benzodioxole-5-carboxamide

N-[3-(1H-benzimidazol-2-ylamino)propyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 122179126) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-ylamino)propyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-ylamino)propyl]-1,3-benzodioxole-5-carboxamide
PubChem CID122179126
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN-[3-(1H-benzimidazol-2-ylamino)propyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCCNc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N4O3/c23-17(12-6-7-15-16(10-12)25-11-24-15)19-8-3-9-20-18-21-13-4-1-2-5-14(13)22-18/h1-2,4-7,10H,3,8-9,11H2,(H,19,23)(H2,20,21,22)
InChIKeyVRNJSGUQFBELLC-UHFFFAOYSA-N
XLogP2.52
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(1H-benzimidazol-2-ylamino)propyl]-1,3-benzodioxole-5-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-(1H-benzimidazol-2-ylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 122179127
N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3547940
N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6723555
N-(1H-benzimidazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18105110
N-[3-(1H-benzimidazol-2-ylamino)propyl]pyridine-2-carboxamide
CID 122179102
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 2088527
N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide
CID 103708735
tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate
CID 15425062
N-[(2-oxo-1H-quinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110324306
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide
CID 17406192
N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600
N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutyl]benzamide
CID 39761126

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-ylamino)propyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-ylamino)propyl]-1,3-benzodioxole-5-carboxamide (CID 122179126) is N-[3-(1H-benzimidazol-2-ylamino)propyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-ylamino)propyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-ylamino)propyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCCNc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-(1H-benzimidazol-2-ylamino)propyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VRNJSGUQFBELLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c23-17(12-6-7-15-16(10-12)25-11-24-15)19-8-3-9-20-18-21-13-4-1-2-5-14(13)22-18/h1-2,4-7,10H,3,8-9,11H2,(H,19,23)(H2,20,21,22).
What are the key properties of N-[3-(1H-benzimidazol-2-ylamino)propyl]-1,3-benzodioxole-5-carboxamide?
N-[3-(1H-benzimidazol-2-ylamino)propyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-ylamino)propyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 122179126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).