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

C18H17N3O3 — CID 3776466

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)C1COc2ccccc2O1
InChIInChI=1S/C18H17N3O3/c22-18(16-11-23-14-7-3-4-8-15(14)24-16)19-10-9-17-20-12-5-1-2-6-13(12)21-17/h1-8,16H,9-11H2,(H,19,22)(H,20,21)
InChIKeyXDQGVIUZLJMOHQ-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.06
Rot. Bonds4

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

N-[2-(1H-benzimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3776466) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3776466
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)C1COc2ccccc2O1
InChIInChI=1S/C18H17N3O3/c22-18(16-11-23-14-7-3-4-8-15(14)24-16)19-10-9-17-20-12-5-1-2-6-13(12)21-17/h1-8,16H,9-11H2,(H,19,22)(H,20,21)
InChIKeyXDQGVIUZLJMOHQ-UHFFFAOYSA-N
XLogP2.06
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3776466) is N-[2-(1H-benzimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCCc1nc2ccccc2[nH]1)C1COc2ccccc2O1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is XDQGVIUZLJMOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-18(16-11-23-14-7-3-4-8-15(14)24-16)19-10-9-17-20-12-5-1-2-6-13(12)21-17/h1-8,16H,9-11H2,(H,19,22)(H,20,21).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 2.06, 4 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)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3776466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).