N-(4-ethoxyphenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide

C30H42N4O4 — CID 6287529

About N-(4-ethoxyphenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide

N-(4-ethoxyphenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide (PubChem CID 6287529) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide
• PubChem CID: 6287529
• Molecular Formula: C30H42N4O4
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.32
• IUPAC Name: N-(4-ethoxyphenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide
• SMILES: CCCCC(=O)N(C/C=C/c1ccccc1OC)CCN1CCN(C(=O)Nc2ccc(OCC)cc2)CC1
• InChI: InChI=1S/C30H42N4O4/c1-4-6-13-29(35)33(18-9-11-25-10-7-8-12-28(25)37-3)22-19-32-20-23-34(24-21-32)30(36)31-26-14-16-27(17-15-26)38-5-2/h7-12,14-17H,4-6,13,18-24H2,1-3H3,(H,31,36)/b11-9+
• InChIKey: HWCNLIQNTSLBEY-PKNBQFBNSA-N
• XLogP: 4.98
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(4-ethoxyphenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide (CID 6287529) is N-(4-ethoxyphenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide is CCCCC(=O)N(C/C=C/c1ccccc1OC)CCN1CCN(C(=O)Nc2ccc(OCC)cc2)CC1.

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

The InChIKey is HWCNLIQNTSLBEY-PKNBQFBNSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-4-6-13-29(35)33(18-9-11-25-10-7-8-12-28(25)37-3)22-19-32-20-23-34(24-21-32)30(36)31-26-14-16-27(17-15-26)38-5-2/h7-12,14-17H,4-6,13,18-24H2,1-3H3,(H,31,36)/b11-9+.

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

N-(4-ethoxyphenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide has a molecular weight of 522.69 g/mol, XLogP of 4.98, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 6287529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).