2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)propanamide

C31H35N5O3 — CID 23791667

IUPAC2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)propanamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)C(C)n2nnc3ccccc32)c2cccc(C)c2)cc1
InChIInChI=1S/C31H35N5O3/c1-21-10-9-13-25(20-21)35(31(38)22(2)36-28-15-8-7-14-27(28)33-34-36)29(23-16-18-26(39-3)19-17-23)30(37)32-24-11-5-4-6-12-24/h7-10,13-20,22,24,29H,4-6,11-12H2,1-3H3,(H,32,37)
InChIKeyLMTZMJSUPKESQM-UHFFFAOYSA-N
MW525.65 g/mol
LogP5.53
Rot. Bonds8

About 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)propanamide

2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)propanamide (PubChem CID 23791667) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)propanamide
PubChem CID23791667
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)propanamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)C(C)n2nnc3ccccc32)c2cccc(C)c2)cc1
InChIInChI=1S/C31H35N5O3/c1-21-10-9-13-25(20-21)35(31(38)22(2)36-28-15-8-7-14-27(28)33-34-36)29(23-16-18-26(39-3)19-17-23)30(37)32-24-11-5-4-6-12-24/h7-10,13-20,22,24,29H,4-6,11-12H2,1-3H3,(H,32,37)
InChIKeyLMTZMJSUPKESQM-UHFFFAOYSA-N
XLogP5.53
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-phenoxyphenyl)propanamide
CID 98099048
(2R)-N-(4-acetylphenyl)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide
CID 98099037
N-(4-acetamidophenyl)-2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide
CID 3191878
(2S)-N-(4-acetamidophenyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide
CID 98099062
(2S)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)propanamide
CID 25409234
(2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)propanamide
CID 25409232
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1155852
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 3184698
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 3197877
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclopentyl-2-(3,5-dimethoxyphenyl)acetamide
CID 3198192
(2S)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
CID 98099038
2-(benzotriazol-1-yl)-N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
CID 3191871

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)propanamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)propanamide (CID 23791667) is 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)propanamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)propanamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)propanamide is COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)C(C)n2nnc3ccccc32)c2cccc(C)c2)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)propanamide?
The InChIKey is LMTZMJSUPKESQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-21-10-9-13-25(20-21)35(31(38)22(2)36-28-15-8-7-14-27(28)33-34-36)29(23-16-18-26(39-3)19-17-23)30(37)32-24-11-5-4-6-12-24/h7-10,13-20,22,24,29H,4-6,11-12H2,1-3H3,(H,32,37).
What are the key properties of 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)propanamide?
2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)propanamide has a molecular weight of 525.65 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 23791667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).