N-[(3,4-dimethoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide

C22H25N3O3 — CID 22579591

IUPACN-[(3,4-dimethoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)nc2n3CCCCC2)cc1OC
InChIInChI=1S/C22H25N3O3/c1-27-19-10-7-15(12-20(19)28-2)14-23-22(26)16-8-9-18-17(13-16)24-21-6-4-3-5-11-25(18)21/h7-10,12-13H,3-6,11,14H2,1-2H3,(H,23,26)
InChIKeyQCPHBSBKGJGJEQ-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.71
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 22579591) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide
PubChem CID22579591
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)nc2n3CCCCC2)cc1OC
InChIInChI=1S/C22H25N3O3/c1-27-19-10-7-15(12-20(19)28-2)14-23-22(26)16-8-9-18-17(13-16)24-21-6-4-3-5-11-25(18)21/h7-10,12-13H,3-6,11,14H2,1-2H3,(H,23,26)
InChIKeyQCPHBSBKGJGJEQ-UHFFFAOYSA-N
XLogP3.71
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3,4-dimethoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide with MolForge

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Related Compounds

methyl 2-methoxy-5-[[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]methyl]benzoate
CID 25481174
N-[(2,5-dimethoxyphenyl)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
CID 22579619
N-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 55577273
N-[(4-methylphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 9455432
N-(4-phenylbutan-2-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide
CID 22579575
1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53085114
N-[(4-acetamidophenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 24629937
N-benzyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551039
N-[(3-chlorophenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9096007
N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 108896757
3,4-dimethoxy-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzamide
CID 3078820
(3,4-dimethoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 9096994

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide (CID 22579591) is N-[(3,4-dimethoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide is COc1ccc(CNC(=O)c2ccc3c(c2)nc2n3CCCCC2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is QCPHBSBKGJGJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-27-19-10-7-15(12-20(19)28-2)14-23-22(26)16-8-9-18-17(13-16)24-21-6-4-3-5-11-25(18)21/h7-10,12-13H,3-6,11,14H2,1-2H3,(H,23,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 22579591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).