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

C19H19N3O3 — CID 134032826

IUPACN-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCCc1nc2ccccc2[nH]1)C1COc2ccccc2O1
InChIInChI=1S/C19H19N3O3/c23-19(17-12-24-15-8-3-4-9-16(15)25-17)20-11-5-10-18-21-13-6-1-2-7-14(13)22-18/h1-4,6-9,17H,5,10-12H2,(H,20,23)(H,21,22)
InChIKeyXPHZKJNDVXJGRP-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.45
Rot. Bonds5

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

N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 134032826) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID134032826
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC NameN-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCCc1nc2ccccc2[nH]1)C1COc2ccccc2O1
InChIInChI=1S/C19H19N3O3/c23-19(17-12-24-15-8-3-4-9-16(15)25-17)20-11-5-10-18-21-13-6-1-2-7-14(13)22-18/h1-4,6-9,17H,5,10-12H2,(H,20,23)(H,21,22)
InChIKeyXPHZKJNDVXJGRP-UHFFFAOYSA-N
XLogP2.45
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 24612836
N-[3-(1H-benzimidazol-2-yl)propyl]morpholine-2-carboxamide
CID 119838296
N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108808787
trans-(1R,2R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylcyclopropane-1-carboxamide
CID 29303561
N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
3-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-1-[(3S)-oxolan-3-yl]urea
CID 99577755
(3S)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95193019
2-(1H-benzimidazol-2-yl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]acetamide
CID 99928585
N-[2-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4172031
(3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42581983
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
3-amino-N-[3-(1H-benzimidazol-2-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119838264

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 134032826) is N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCCCc1nc2ccccc2[nH]1)C1COc2ccccc2O1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is XPHZKJNDVXJGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c23-19(17-12-24-15-8-3-4-9-16(15)25-17)20-11-5-10-18-21-13-6-1-2-7-14(13)22-18/h1-4,6-9,17H,5,10-12H2,(H,20,23)(H,21,22).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 337.38 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 134032826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).