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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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).