N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]pyrazine-2-carboxamide

C30H34N4O4 — CID 3184838

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]pyrazine-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]pyrazine-2-carboxamide (PubChem CID 3184838) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]pyrazine-2-carboxamide
• PubChem CID: 3184838
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]pyrazine-2-carboxamide
• SMILES: CC(C)c1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2cnccn2)cc1
• InChI: InChI=1S/C30H34N4O4/c1-20(2)22-9-11-23(12-10-22)28(29(35)33-24-6-4-3-5-7-24)34(30(36)25-17-31-14-15-32-25)18-21-8-13-26-27(16-21)38-19-37-26/h8-17,20,24,28H,3-7,18-19H2,1-2H3,(H,33,35)
• InChIKey: PSBNZDRQKBZLMG-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]pyrazine-2-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]pyrazine-2-carboxamide (CID 3184838) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]pyrazine-2-carboxamide is CC(C)c1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2cnccn2)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]pyrazine-2-carboxamide?

The InChIKey is PSBNZDRQKBZLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-20(2)22-9-11-23(12-10-22)28(29(35)33-24-6-4-3-5-7-24)34(30(36)25-17-31-14-15-32-25)18-21-8-13-26-27(16-21)38-19-37-26/h8-17,20,24,28H,3-7,18-19H2,1-2H3,(H,33,35).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]pyrazine-2-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]pyrazine-2-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 3184838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).