4-[2-[butanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]-N-(2,4-dichlorophenyl)piperazine-1-carboxamide

C27H34Cl2N4O3 — CID 42710391

About 4-[2-[butanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]-N-(2,4-dichlorophenyl)piperazine-1-carboxamide

4-[2-[butanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]-N-(2,4-dichlorophenyl)piperazine-1-carboxamide (PubChem CID 42710391) has the molecular formula C27H34Cl2N4O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is 4-[2-[butanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]-N-(2,4-dichlorophenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[butanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]-N-(2,4-dichlorophenyl)piperazine-1-carboxamide
• PubChem CID: 42710391
• Molecular Formula: C27H34Cl2N4O3
• Molecular Weight: 533.50 g/mol
• Exact Mass: 532.20
• IUPAC Name: 4-[2-[butanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]-N-(2,4-dichlorophenyl)piperazine-1-carboxamide
• SMILES: CCCC(=O)N(C/C=C/c1ccccc1OC)CCN1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1
• InChI: InChI=1S/C27H34Cl2N4O3/c1-3-7-26(34)32(13-6-9-21-8-4-5-10-25(21)36-2)17-14-31-15-18-33(19-16-31)27(35)30-24-12-11-22(28)20-23(24)29/h4-6,8-12,20H,3,7,13-19H2,1-2H3,(H,30,35)/b9-6+
• InChIKey: QHEGKKZHXHOZNS-RMKNXTFCSA-N
• XLogP: 5.49
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[2-[butanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]-N-(2,4-dichlorophenyl)piperazine-1-carboxamide (CID 42710391) is 4-[2-[butanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]-N-(2,4-dichlorophenyl)piperazine-1-carboxamide.

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

The canonical SMILES for 4-[2-[butanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]-N-(2,4-dichlorophenyl)piperazine-1-carboxamide is CCCC(=O)N(C/C=C/c1ccccc1OC)CCN1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1.

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

The InChIKey is QHEGKKZHXHOZNS-RMKNXTFCSA-N. The full InChI is InChI=1S/C27H34Cl2N4O3/c1-3-7-26(34)32(13-6-9-21-8-4-5-10-25(21)36-2)17-14-31-15-18-33(19-16-31)27(35)30-24-12-11-22(28)20-23(24)29/h4-6,8-12,20H,3,7,13-19H2,1-2H3,(H,30,35)/b9-6+.

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

4-[2-[butanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]-N-(2,4-dichlorophenyl)piperazine-1-carboxamide has a molecular weight of 533.50 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[butanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]-N-(2,4-dichlorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42710391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).