1-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide

C30H33N5O3 — CID 3276641

IUPAC1-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(Cc3ccccc3C)C(=O)Cn3nnc4ccccc43)CCCCC2)cc1
InChIInChI=1S/C30H33N5O3/c1-22-10-4-5-11-23(22)20-34(28(36)21-35-27-13-7-6-12-26(27)32-33-35)30(18-8-3-9-19-30)29(37)31-24-14-16-25(38-2)17-15-24/h4-7,10-17H,3,8-9,18-21H2,1-2H3,(H,31,37)
InChIKeyKGEGXUOMAFHBTB-UHFFFAOYSA-N
MW511.63 g/mol
LogP5.12
Rot. Bonds8

About 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide

1-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 3276641) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
PubChem CID3276641
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name1-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(Cc3ccccc3C)C(=O)Cn3nnc4ccccc43)CCCCC2)cc1
InChIInChI=1S/C30H33N5O3/c1-22-10-4-5-11-23(22)20-34(28(36)21-35-27-13-7-6-12-26(27)32-33-35)30(18-8-3-9-19-30)29(37)31-24-14-16-25(38-2)17-15-24/h4-7,10-17H,3,8-9,18-21H2,1-2H3,(H,31,37)
InChIKeyKGEGXUOMAFHBTB-UHFFFAOYSA-N
XLogP5.12
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 5081546
1-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide
CID 43820310
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 43820193
1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 43820337
2-(benzotriazol-1-yl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2722754
1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-(2,4-dimethoxyphenyl)cyclopentane-1-carboxamide
CID 43820507
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide
CID 43820186
N-(1,3-benzodioxol-5-yl)-1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]cyclohexane-1-carboxamide
CID 43820622
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-methoxyphenyl)acetamide
CID 4625190
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide
CID 3281823
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide
CID 3198148
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 43820687

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide (CID 3276641) is 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2(N(Cc3ccccc3C)C(=O)Cn3nnc4ccccc43)CCCCC2)cc1.
What is the InChIKey of 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The InChIKey is KGEGXUOMAFHBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-22-10-4-5-11-23(22)20-34(28(36)21-35-27-13-7-6-12-26(27)32-33-35)30(18-8-3-9-19-30)29(37)31-24-14-16-25(38-2)17-15-24/h4-7,10-17H,3,8-9,18-21H2,1-2H3,(H,31,37).
What are the key properties of 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
1-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 3276641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).