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

C20H21N3O3 — CID 4899254

IUPACN-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2c(c1)OCCO2)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H21N3O3/c1-12(2)18(19-21-14-5-3-4-6-15(14)22-19)23-20(24)13-7-8-16-17(11-13)26-10-9-25-16/h3-8,11-12,18H,9-10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyNPPRJASMLAOGPM-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.46
Rot. Bonds4

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

N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 4899254) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID4899254
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2c(c1)OCCO2)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H21N3O3/c1-12(2)18(19-21-14-5-3-4-6-15(14)22-19)23-20(24)13-7-8-16-17(11-13)26-10-9-25-16/h3-8,11-12,18H,9-10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyNPPRJASMLAOGPM-UHFFFAOYSA-N
XLogP3.46
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 4899254) is N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC(C)C(NC(=O)c1ccc2c(c1)OCCO2)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is NPPRJASMLAOGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12(2)18(19-21-14-5-3-4-6-15(14)22-19)23-20(24)13-7-8-16-17(11-13)26-10-9-25-16/h3-8,11-12,18H,9-10H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 4899254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).