1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide

C20H21N3O2 — CID 72888259

IUPAC1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide
SMILESCn1cnc2cc(C(=O)NCC3CCOc4ccccc4C3)ccc21
InChIInChI=1S/C20H21N3O2/c1-23-13-22-17-11-16(6-7-18(17)23)20(24)21-12-14-8-9-25-19-5-3-2-4-15(19)10-14/h2-7,11,13-14H,8-10,12H2,1H3,(H,21,24)
InChIKeyIWAAGWVVERYJSH-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.94
Rot. Bonds3

About 1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide

1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 72888259) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide
PubChem CID72888259
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide
SMILESCn1cnc2cc(C(=O)NCC3CCOc4ccccc4C3)ccc21
InChIInChI=1S/C20H21N3O2/c1-23-13-22-17-11-16(6-7-18(17)23)20(24)21-12-14-8-9-25-19-5-3-2-4-15(19)10-14/h2-7,11,13-14H,8-10,12H2,1H3,(H,21,24)
InChIKeyIWAAGWVVERYJSH-UHFFFAOYSA-N
XLogP2.94
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide
CID 97188851
N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-indole-6-carboxamide
CID 74242329
1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide
CID 125169038
7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 74236452
N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)tetrazolo[1,5-a]pyridine-7-carboxamide
CID 72933735
3,5-dimethyl-4-oxo-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 97206491
2-ethyl-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyridine-4-carboxamide
CID 72900967
3-(2-amino-2-oxoethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide
CID 72918967
1,6-dimethyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-2-carboxamide
CID 118768778
2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
CID 72909617
1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide
CID 97207350
5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
CID 118780035

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide (CID 72888259) is 1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide is Cn1cnc2cc(C(=O)NCC3CCOc4ccccc4C3)ccc21.
What is the InChIKey of 1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is IWAAGWVVERYJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-23-13-22-17-11-16(6-7-18(17)23)20(24)21-12-14-8-9-25-19-5-3-2-4-15(19)10-14/h2-7,11,13-14H,8-10,12H2,1H3,(H,21,24).
What are the key properties of 1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide?
1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 72888259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).