N-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide

C21H24N4O2 — CID 53111392

IUPACN-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide
SMILESCOc1cccc(Cn2nnc3cc(C(=O)NC4CCCCC4)ccc32)c1
InChIInChI=1S/C21H24N4O2/c1-27-18-9-5-6-15(12-18)14-25-20-11-10-16(13-19(20)23-24-25)21(26)22-17-7-3-2-4-8-17/h5-6,9-13,17H,2-4,7-8,14H2,1H3,(H,22,26)
InChIKeyCIOUWGUDPCSUPD-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.55
Rot. Bonds5

About N-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide

N-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide (PubChem CID 53111392) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide
PubChem CID53111392
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide
SMILESCOc1cccc(Cn2nnc3cc(C(=O)NC4CCCCC4)ccc32)c1
InChIInChI=1S/C21H24N4O2/c1-27-18-9-5-6-15(12-18)14-25-20-11-10-16(13-19(20)23-24-25)21(26)22-17-7-3-2-4-8-17/h5-6,9-13,17H,2-4,7-8,14H2,1H3,(H,22,26)
InChIKeyCIOUWGUDPCSUPD-UHFFFAOYSA-N
XLogP3.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide
CID 53111369
N-cyclopentyl-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111456
N-(3,4-dimethoxyphenyl)-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53085132
1-[(3-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)benzotriazole-5-carboxamide
CID 53199623
1-[(3-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)benzotriazole-5-carboxamide
CID 53111371
[1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 53111343
N-cyclopentyl-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzotriazole-5-carboxamide
CID 53121165
4-N-cycloheptyl-1-N-[2-(3-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 109048043
N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 16618770
4-(benzotriazol-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]benzamide
CID 9088195
1-[(4-methoxyphenyl)methyl]-N-(3-piperidin-1-ylpropyl)benzotriazole-5-carboxamide
CID 53111224
N-cycloheptyl-2-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 109263127

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide?
The IUPAC name of N-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide (CID 53111392) is N-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide.
What is the SMILES notation for N-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide?
The canonical SMILES for N-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide is COc1cccc(Cn2nnc3cc(C(=O)NC4CCCCC4)ccc32)c1.
What is the InChIKey of N-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide?
The InChIKey is CIOUWGUDPCSUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-27-18-9-5-6-15(12-18)14-25-20-11-10-16(13-19(20)23-24-25)21(26)22-17-7-3-2-4-8-17/h5-6,9-13,17H,2-4,7-8,14H2,1H3,(H,22,26).
What are the key properties of N-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide?
N-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 53111392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).