ethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]benzoate

C33H37N5O6 — CID 3181747

IUPACethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C33H37N5O6/c1-4-44-33(41)22-14-17-25(18-15-22)38(30(39)21-37-27-13-9-8-12-26(27)35-36-37)31(32(40)34-24-10-6-5-7-11-24)23-16-19-28(42-2)29(20-23)43-3/h8-9,12-20,24,31H,4-7,10-11,21H2,1-3H3,(H,34,40)
InChIKeyGVGKUBVPIQHACC-UHFFFAOYSA-N
MW599.69 g/mol
LogP4.85
Rot. Bonds11

About ethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]benzoate

ethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]benzoate (PubChem CID 3181747) has the molecular formula C33H37N5O6 and a molecular weight of 599.69 g/mol. Its IUPAC name is ethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]benzoate
PubChem CID3181747
Molecular FormulaC33H37N5O6
Molecular Weight599.69 g/mol
Exact Mass599.27
IUPAC Nameethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C33H37N5O6/c1-4-44-33(41)22-14-17-25(18-15-22)38(30(39)21-37-27-13-9-8-12-26(27)35-36-37)31(32(40)34-24-10-6-5-7-11-24)23-16-19-28(42-2)29(20-23)43-3/h8-9,12-20,24,31H,4-7,10-11,21H2,1-3H3,(H,34,40)
InChIKeyGVGKUBVPIQHACC-UHFFFAOYSA-N
XLogP4.85
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 3181744
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1155834
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1155844
(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]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 3181738
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 3184682
(2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1155842
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 1155894
methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate
CID 1155790
methyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate
CID 1155788
methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate
CID 3181702
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 3197877

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]benzoate (CID 3181747) is ethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]benzoate is CCOC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]benzoate?
The InChIKey is GVGKUBVPIQHACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O6/c1-4-44-33(41)22-14-17-25(18-15-22)38(30(39)21-37-27-13-9-8-12-26(27)35-36-37)31(32(40)34-24-10-6-5-7-11-24)23-16-19-28(42-2)29(20-23)43-3/h8-9,12-20,24,31H,4-7,10-11,21H2,1-3H3,(H,34,40).
What are the key properties of ethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]benzoate?
ethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]benzoate has a molecular weight of 599.69 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 3181747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).