N-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-3-oxo-1,2,4,5-tetrahydro-2-benzazepine-8-carboxamide

C21H22N4O2 — CID 70059809

IUPACN-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-3-oxo-1,2,4,5-tetrahydro-2-benzazepine-8-carboxamide
SMILESCC1NC(=O)CCc2ccc(C(=O)N(C)Cc3nc4ccccc4[nH]3)cc21
InChIInChI=1S/C21H22N4O2/c1-13-16-11-15(8-7-14(16)9-10-20(26)22-13)21(27)25(2)12-19-23-17-5-3-4-6-18(17)24-19/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyPUABAHJXDCYLKE-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.96
Rot. Bonds3

About N-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-3-oxo-1,2,4,5-tetrahydro-2-benzazepine-8-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-3-oxo-1,2,4,5-tetrahydro-2-benzazepine-8-carboxamide (PubChem CID 70059809) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-3-oxo-1,2,4,5-tetrahydro-2-benzazepine-8-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-3-oxo-1,2,4,5-tetrahydro-2-benzazepine-8-carboxamide
PubChem CID70059809
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-3-oxo-1,2,4,5-tetrahydro-2-benzazepine-8-carboxamide
SMILESCC1NC(=O)CCc2ccc(C(=O)N(C)Cc3nc4ccccc4[nH]3)cc21
InChIInChI=1S/C21H22N4O2/c1-13-16-11-15(8-7-14(16)9-10-20(26)22-13)21(27)25(2)12-19-23-17-5-3-4-6-18(17)24-19/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyPUABAHJXDCYLKE-UHFFFAOYSA-N
XLogP2.96
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-3-oxo-1,2,4,5-tetrahydro-2-benzazepine-8-carboxamide with MolForge

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-N,4-dimethylbenzamide
CID 36516617
methyl 2-[2-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl]acetate
CID 54204980
N-(1H-benzimidazol-2-ylmethyl)-N-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide
CID 110467875
N-(1H-benzimidazol-2-ylmethyl)-N,2,2-trimethylcyclopropane-1-carboxamide
CID 131949916
N-(1H-benzimidazol-2-ylmethyl)-N-methylcyclohexanecarboxamide
CID 36516588
N-[3-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42951709
N-(1H-benzimidazol-2-ylmethyl)-N-methylpyridine-2-carboxamide
CID 36516329
N-(1H-benzimidazol-2-ylmethyl)-3-ethoxy-N-methyl-4-(2-phenoxyethoxy)benzamide
CID 36515647
1-(1H-benzimidazol-2-ylmethyl)-3-cyclopentyl-1-methylurea
CID 38220835
N-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N-methylacetamide
CID 47159982
(3R)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 95767867
(4R)-N-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-2-oxopiperidine-4-carboxamide
CID 94037007

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-3-oxo-1,2,4,5-tetrahydro-2-benzazepine-8-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-3-oxo-1,2,4,5-tetrahydro-2-benzazepine-8-carboxamide (CID 70059809) is N-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-3-oxo-1,2,4,5-tetrahydro-2-benzazepine-8-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-3-oxo-1,2,4,5-tetrahydro-2-benzazepine-8-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-3-oxo-1,2,4,5-tetrahydro-2-benzazepine-8-carboxamide is CC1NC(=O)CCc2ccc(C(=O)N(C)Cc3nc4ccccc4[nH]3)cc21.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-3-oxo-1,2,4,5-tetrahydro-2-benzazepine-8-carboxamide?
The InChIKey is PUABAHJXDCYLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-13-16-11-15(8-7-14(16)9-10-20(26)22-13)21(27)25(2)12-19-23-17-5-3-4-6-18(17)24-19/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,26)(H,23,24).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-3-oxo-1,2,4,5-tetrahydro-2-benzazepine-8-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-3-oxo-1,2,4,5-tetrahydro-2-benzazepine-8-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-3-oxo-1,2,4,5-tetrahydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 70059809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).