N-(2,2-diethoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

C14H23N3O3 — CID 90639994

IUPACN-(2,2-diethoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCCOC(CNC(=O)C1CCc2nc[nH]c2C1)OCC
InChIInChI=1S/C14H23N3O3/c1-3-19-13(20-4-2)8-15-14(18)10-5-6-11-12(7-10)17-9-16-11/h9-10,13H,3-8H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyGIHDDIGHFQOLEW-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.03
Rot. Bonds7

About N-(2,2-diethoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

N-(2,2-diethoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (PubChem CID 90639994) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
PubChem CID90639994
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC NameN-(2,2-diethoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCCOC(CNC(=O)C1CCc2nc[nH]c2C1)OCC
InChIInChI=1S/C14H23N3O3/c1-3-19-13(20-4-2)8-15-14(18)10-5-6-11-12(7-10)17-9-16-11/h9-10,13H,3-8H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyGIHDDIGHFQOLEW-UHFFFAOYSA-N
XLogP1.03
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(2,2-diethoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (CID 90639994) is N-(2,2-diethoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2,2-diethoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(2,2-diethoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is CCOC(CNC(=O)C1CCc2nc[nH]c2C1)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The InChIKey is GIHDDIGHFQOLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-3-19-13(20-4-2)8-15-14(18)10-5-6-11-12(7-10)17-9-16-11/h9-10,13H,3-8H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of N-(2,2-diethoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
N-(2,2-diethoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide has a molecular weight of 281.36 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 90639994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).