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

C22H17N3O3 — CID 4172031

IUPACN-[2-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1COc2ccccc2O1
InChIInChI=1S/C22H17N3O3/c26-22(20-13-27-18-11-5-6-12-19(18)28-20)25-15-8-2-1-7-14(15)21-23-16-9-3-4-10-17(16)24-21/h1-12,20H,13H2,(H,23,24)(H,25,26)
InChIKeyUWDNSOVVQRHYHA-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.01
Rot. Bonds3

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

N-[2-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 4172031) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID4172031
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC NameN-[2-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1COc2ccccc2O1
InChIInChI=1S/C22H17N3O3/c26-22(20-13-27-18-11-5-6-12-19(18)28-20)25-15-8-2-1-7-14(15)21-23-16-9-3-4-10-17(16)24-21/h1-12,20H,13H2,(H,23,24)(H,25,26)
InChIKeyUWDNSOVVQRHYHA-UHFFFAOYSA-N
XLogP4.01
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1084125
N-[2-(1H-benzimidazol-2-yl)phenyl]acetamide
CID 5137262
(3R)-N-[(2R)-1-(1H-benzimidazol-2-ylamino)-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51808795
N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134032826
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290
N-[2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 60653541
(3R)-N-(2-methyl-1,3-dioxoisoindol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 893861
(3R)-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724295
N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114309728
(2R)-N-[4-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26689467
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 51308055
1-acetyl-N-[2-(1H-benzimidazol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 78798447

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 4172031) is N-[2-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1COc2ccccc2O1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is UWDNSOVVQRHYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c26-22(20-13-27-18-11-5-6-12-19(18)28-20)25-15-8-2-1-7-14(15)21-23-16-9-3-4-10-17(16)24-21/h1-12,20H,13H2,(H,23,24)(H,25,26).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 371.40 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 4172031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).