2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]propanamide

C34H41N5O6 — CID 3191884

About 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]propanamide

2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 3191884) has the molecular formula C34H41N5O6 and a molecular weight of 615.73 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]propanamide
• PubChem CID: 3191884
• Molecular Formula: C34H41N5O6
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.31
• IUPAC Name: 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]propanamide
• SMILES: COc1ccccc1CN(C(=O)C(C)n1nnc2ccccc21)C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C34H41N5O6/c1-22(39-27-17-11-10-16-26(27)36-37-39)34(41)38(21-23-13-9-12-18-28(23)42-2)31(33(40)35-25-14-7-6-8-15-25)24-19-29(43-3)32(45-5)30(20-24)44-4/h9-13,16-20,22,25,31H,6-8,14-15,21H2,1-5H3,(H,35,40)
• InChIKey: QDELUMVGWLOMRF-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 117.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]propanamide?

The IUPAC name of 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 3191884) is 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]propanamide.

What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]propanamide?

The canonical SMILES for 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]propanamide is COc1ccccc1CN(C(=O)C(C)n1nnc2ccccc21)C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]propanamide?

The InChIKey is QDELUMVGWLOMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O6/c1-22(39-27-17-11-10-16-26(27)36-37-39)34(41)38(21-23-13-9-12-18-28(23)42-2)31(33(40)35-25-14-7-6-8-15-25)24-19-29(43-3)32(45-5)30(20-24)44-4/h9-13,16-20,22,25,31H,6-8,14-15,21H2,1-5H3,(H,35,40).

What are the key properties of 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]propanamide?

2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 615.73 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 3191884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).