N-[3-(1H-benzimidazol-2-ylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C19H20N4O3 — CID 122179127

IUPACN-[3-(1H-benzimidazol-2-ylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCCCNc1nc2ccccc2[nH]1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H20N4O3/c24-18(13-6-7-16-17(12-13)26-11-10-25-16)20-8-3-9-21-19-22-14-4-1-2-5-15(14)23-19/h1-2,4-7,12H,3,8-11H2,(H,20,24)(H2,21,22,23)
InChIKeyABZZDPJVTGAIEI-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.57
Rot. Bonds6

About N-[3-(1H-benzimidazol-2-ylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[3-(1H-benzimidazol-2-ylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 122179127) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-ylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-ylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID122179127
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC NameN-[3-(1H-benzimidazol-2-ylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCCCNc1nc2ccccc2[nH]1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H20N4O3/c24-18(13-6-7-16-17(12-13)26-11-10-25-16)20-8-3-9-21-19-22-14-4-1-2-5-15(14)23-19/h1-2,4-7,12H,3,8-11H2,(H,20,24)(H2,21,22,23)
InChIKeyABZZDPJVTGAIEI-UHFFFAOYSA-N
XLogP2.57
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.57
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]-2,3-dihydro-1,4-benzodioxine-6-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]-1,3-benzodioxole-5-carboxamide
CID 122179126
N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3547940
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-(6-aminohexyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 107843665
N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 62665672
N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 106846069
tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate
CID 15425062
N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6723555
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660
N-(3,3-dimethylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 34713416
methyl 2-[3-[(3,5-dichlorobenzoyl)amino]propylamino]-3H-benzimidazole-5-carboxylate
CID 122179076

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-ylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-ylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 122179127) is N-[3-(1H-benzimidazol-2-ylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-ylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-ylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NCCCNc1nc2ccccc2[nH]1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-(1H-benzimidazol-2-ylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is ABZZDPJVTGAIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c24-18(13-6-7-16-17(12-13)26-11-10-25-16)20-8-3-9-21-19-22-14-4-1-2-5-15(14)23-19/h1-2,4-7,12H,3,8-11H2,(H,20,24)(H2,21,22,23).
What are the key properties of N-[3-(1H-benzimidazol-2-ylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[3-(1H-benzimidazol-2-ylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 2.57, 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]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 122179127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).