1-[1-(cyclohexylmethyl)azepan-3-yl]-6-methoxybenzotriazole-5-carboxamide

C21H31N5O2 — CID 139698935

IUPAC1-[1-(cyclohexylmethyl)azepan-3-yl]-6-methoxybenzotriazole-5-carboxamide
SMILESCOc1cc2c(cc1C(N)=O)nnn2C1CCCCN(CC2CCCCC2)C1
InChIInChI=1S/C21H31N5O2/c1-28-20-12-19-18(11-17(20)21(22)27)23-24-26(19)16-9-5-6-10-25(14-16)13-15-7-3-2-4-8-15/h11-12,15-16H,2-10,13-14H2,1H3,(H2,22,27)
InChIKeyYJFYGHSOBIFZJR-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.15
Rot. Bonds5

About 1-[1-(cyclohexylmethyl)azepan-3-yl]-6-methoxybenzotriazole-5-carboxamide

1-[1-(cyclohexylmethyl)azepan-3-yl]-6-methoxybenzotriazole-5-carboxamide (PubChem CID 139698935) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[1-(cyclohexylmethyl)azepan-3-yl]-6-methoxybenzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-[1-(cyclohexylmethyl)azepan-3-yl]-6-methoxybenzotriazole-5-carboxamide
PubChem CID139698935
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name1-[1-(cyclohexylmethyl)azepan-3-yl]-6-methoxybenzotriazole-5-carboxamide
SMILESCOc1cc2c(cc1C(N)=O)nnn2C1CCCCN(CC2CCCCC2)C1
InChIInChI=1S/C21H31N5O2/c1-28-20-12-19-18(11-17(20)21(22)27)23-24-26(19)16-9-5-6-10-25(14-16)13-15-7-3-2-4-8-15/h11-12,15-16H,2-10,13-14H2,1H3,(H2,22,27)
InChIKeyYJFYGHSOBIFZJR-UHFFFAOYSA-N
XLogP3.15
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopropyl-N-(1-ethyl-azacyclododec-3-yl)-6-methoxybenzotriazole-5-carboxamide
CID 139745502
N-[1-(cyclopropylmethyl)azepan-3-yl]-6-methoxy-1-methylbenzotriazole-5-carboxamide
CID 21223400
1-cyclohexylbenzotriazole-5-carboxamide
CID 53015649
4-amino-5-chloro-N-[1-(cyclohexylmethyl)-3-methylpiperidin-4-yl]-2-methoxybenzamide
CID 15572448
1-cyclohexylbenzotriazole-5-carboxylate
CID 7013530
methyl 1-(cyclopentylmethyl)piperidine-3-carboxylate
CID 78921285
6-chloro-3-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]pyridazine-4-carboxamide
CID 133341225
methyl 2-[3-(cyclohexylmethyl)triazolo[4,5-c]pyridin-6-yl]pyridine-4-carboxylate
CID 135308157
[1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 42272938
ethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate
CID 53051674
N-[1-(cyclohexylmethyl)piperidin-4-yl]-2,3-dimethoxybenzamide
CID 24848457
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide
CID 55864288

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexylmethyl)azepan-3-yl]-6-methoxybenzotriazole-5-carboxamide?
The IUPAC name of 1-[1-(cyclohexylmethyl)azepan-3-yl]-6-methoxybenzotriazole-5-carboxamide (CID 139698935) is 1-[1-(cyclohexylmethyl)azepan-3-yl]-6-methoxybenzotriazole-5-carboxamide.
What is the SMILES notation for 1-[1-(cyclohexylmethyl)azepan-3-yl]-6-methoxybenzotriazole-5-carboxamide?
The canonical SMILES for 1-[1-(cyclohexylmethyl)azepan-3-yl]-6-methoxybenzotriazole-5-carboxamide is COc1cc2c(cc1C(N)=O)nnn2C1CCCCN(CC2CCCCC2)C1.
What is the InChIKey of 1-[1-(cyclohexylmethyl)azepan-3-yl]-6-methoxybenzotriazole-5-carboxamide?
The InChIKey is YJFYGHSOBIFZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-28-20-12-19-18(11-17(20)21(22)27)23-24-26(19)16-9-5-6-10-25(14-16)13-15-7-3-2-4-8-15/h11-12,15-16H,2-10,13-14H2,1H3,(H2,22,27).
What are the key properties of 1-[1-(cyclohexylmethyl)azepan-3-yl]-6-methoxybenzotriazole-5-carboxamide?
1-[1-(cyclohexylmethyl)azepan-3-yl]-6-methoxybenzotriazole-5-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexylmethyl)azepan-3-yl]-6-methoxybenzotriazole-5-carboxamide is sourced from PubChem (CID 139698935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).