N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide

C30H36N4O6 — CID 3184635

About N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide

N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide (PubChem CID 3184635) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide
• PubChem CID: 3184635
• Molecular Formula: C30H36N4O6
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.26
• IUPAC Name: N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide
• SMILES: COc1cccc(CN(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c1
• InChI: InChI=1S/C30H36N4O6/c1-37-23-12-8-9-20(15-23)19-34(30(36)24-18-31-13-14-32-24)27(29(35)33-22-10-6-5-7-11-22)21-16-25(38-2)28(40-4)26(17-21)39-3/h8-9,12-18,22,27H,5-7,10-11,19H2,1-4H3,(H,33,35)
• InChIKey: ZKIODEFBQBXMCL-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 112.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide (CID 3184635) is N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide.

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

The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide is COc1cccc(CN(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c1.

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

The InChIKey is ZKIODEFBQBXMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-37-23-12-8-9-20(15-23)19-34(30(36)24-18-31-13-14-32-24)27(29(35)33-22-10-6-5-7-11-22)21-16-25(38-2)28(40-4)26(17-21)39-3/h8-9,12-18,22,27H,5-7,10-11,19H2,1-4H3,(H,33,35).

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

N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide has a molecular weight of 548.64 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(3-methoxyphenyl)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 3184635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).