2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide

C33H39N5O6 — CID 3181802

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(CCc2ccc(OC)c(OC)c2)C(=O)Cn2nnc3ccccc32)cc1O
InChIInChI=1S/C33H39N5O6/c1-42-28-16-14-23(20-27(28)39)32(33(41)34-24-9-5-4-6-10-24)37(18-17-22-13-15-29(43-2)30(19-22)44-3)31(40)21-38-26-12-8-7-11-25(26)35-36-38/h7-8,11-16,19-20,24,32,39H,4-6,9-10,17-18,21H2,1-3H3,(H,34,41)
InChIKeyNGTBPBVBXFFHQS-UHFFFAOYSA-N
MW601.70 g/mol
LogP4.42
Rot. Bonds12

About 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide (PubChem CID 3181802) has the molecular formula C33H39N5O6 and a molecular weight of 601.70 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
PubChem CID3181802
Molecular FormulaC33H39N5O6
Molecular Weight601.70 g/mol
Exact Mass601.29
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(CCc2ccc(OC)c(OC)c2)C(=O)Cn2nnc3ccccc32)cc1O
InChIInChI=1S/C33H39N5O6/c1-42-28-16-14-23(20-27(28)39)32(33(41)34-24-9-5-4-6-10-24)37(18-17-22-13-15-29(43-2)30(19-22)44-3)31(40)21-38-26-12-8-7-11-25(26)35-36-38/h7-8,11-16,19-20,24,32,39H,4-6,9-10,17-18,21H2,1-3H3,(H,34,41)
InChIKeyNGTBPBVBXFFHQS-UHFFFAOYSA-N
XLogP4.42
TPSA128.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.70
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 3181796
2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191564
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 1155894
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102816
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1155834
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 3184682
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1155871
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 1155889
2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-cyclohexyl-2-[3-(2-phenylethynyl)phenyl]acetamide
CID 3191850
methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate
CID 98091735
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 3181738
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 1167208

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide (CID 3181802) is 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide is COc1ccc(C(C(=O)NC2CCCCC2)N(CCc2ccc(OC)c(OC)c2)C(=O)Cn2nnc3ccccc32)cc1O.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?
The InChIKey is NGTBPBVBXFFHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O6/c1-42-28-16-14-23(20-27(28)39)32(33(41)34-24-9-5-4-6-10-24)37(18-17-22-13-15-29(43-2)30(19-22)44-3)31(40)21-38-26-12-8-7-11-25(26)35-36-38/h7-8,11-16,19-20,24,32,39H,4-6,9-10,17-18,21H2,1-3H3,(H,34,41).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide has a molecular weight of 601.70 g/mol, XLogP of 4.42, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide is sourced from PubChem (CID 3181802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).