1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide

C20H21N3O2 — CID 4055047

IUPAC1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCc1cccc(-n2cnc3cc(C(=O)NCC4CCCO4)ccc32)c1
InChIInChI=1S/C20H21N3O2/c1-14-4-2-5-16(10-14)23-13-22-18-11-15(7-8-19(18)23)20(24)21-12-17-6-3-9-25-17/h2,4-5,7-8,10-11,13,17H,3,6,9,12H2,1H3,(H,21,24)
InChIKeySXECIVVCSGWSBG-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.24
Rot. Bonds4

About 1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide

1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 4055047) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID4055047
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCc1cccc(-n2cnc3cc(C(=O)NCC4CCCO4)ccc32)c1
InChIInChI=1S/C20H21N3O2/c1-14-4-2-5-16(10-14)23-13-22-18-11-15(7-8-19(18)23)20(24)21-12-17-6-3-9-25-17/h2,4-5,7-8,10-11,13,17H,3,6,9,12H2,1H3,(H,21,24)
InChIKeySXECIVVCSGWSBG-UHFFFAOYSA-N
XLogP3.24
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide (CID 4055047) is 1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide is Cc1cccc(-n2cnc3cc(C(=O)NCC4CCCO4)ccc32)c1.
What is the InChIKey of 1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is SXECIVVCSGWSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-14-4-2-5-16(10-14)23-13-22-18-11-15(7-8-19(18)23)20(24)21-12-17-6-3-9-25-17/h2,4-5,7-8,10-11,13,17H,3,6,9,12H2,1H3,(H,21,24).
What are the key properties of 1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide?
1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 4055047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).