N-(4-ethylphenyl)-4-[2-[hexanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide

C31H44N4O3 — CID 6178697

About N-(4-ethylphenyl)-4-[2-[hexanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide

N-(4-ethylphenyl)-4-[2-[hexanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide (PubChem CID 6178697) has the molecular formula C31H44N4O3 and a molecular weight of 520.72 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-[2-[hexanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-ethylphenyl)-4-[2-[hexanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
• PubChem CID: 6178697
• Molecular Formula: C31H44N4O3
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.34
• IUPAC Name: N-(4-ethylphenyl)-4-[2-[hexanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
• SMILES: CCCCCC(=O)N(C/C=C/c1ccccc1OC)CCN1CCN(C(=O)Nc2ccc(CC)cc2)CC1
• InChI: InChI=1S/C31H44N4O3/c1-4-6-7-14-30(36)34(19-10-12-27-11-8-9-13-29(27)38-3)23-20-33-21-24-35(25-22-33)31(37)32-28-17-15-26(5-2)16-18-28/h8-13,15-18H,4-7,14,19-25H2,1-3H3,(H,32,37)/b12-10+
• InChIKey: ZRJCMGCYQZWRAG-ZRDIBKRKSA-N
• XLogP: 5.53
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-[2-[hexanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide?

The IUPAC name of N-(4-ethylphenyl)-4-[2-[hexanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide (CID 6178697) is N-(4-ethylphenyl)-4-[2-[hexanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide.

What is the SMILES notation for N-(4-ethylphenyl)-4-[2-[hexanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide?

The canonical SMILES for N-(4-ethylphenyl)-4-[2-[hexanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide is CCCCCC(=O)N(C/C=C/c1ccccc1OC)CCN1CCN(C(=O)Nc2ccc(CC)cc2)CC1.

What is the InChIKey of N-(4-ethylphenyl)-4-[2-[hexanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide?

The InChIKey is ZRJCMGCYQZWRAG-ZRDIBKRKSA-N. The full InChI is InChI=1S/C31H44N4O3/c1-4-6-7-14-30(36)34(19-10-12-27-11-8-9-13-29(27)38-3)23-20-33-21-24-35(25-22-33)31(37)32-28-17-15-26(5-2)16-18-28/h8-13,15-18H,4-7,14,19-25H2,1-3H3,(H,32,37)/b12-10+.

What are the key properties of N-(4-ethylphenyl)-4-[2-[hexanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide?

N-(4-ethylphenyl)-4-[2-[hexanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide has a molecular weight of 520.72 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethylphenyl)-4-[2-[hexanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 6178697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).