(1S)-1-[1-[(E)-3-[4-[4-[2-[4-(2-aminoethyl)piperazin-1-yl]ethoxy]phenyl]phenyl]prop-2-enyl]imidazol-2-yl]ethanol

C28H37N5O2 — CID 167184631

About (1S)-1-[1-[(E)-3-[4-[4-[2-[4-(2-aminoethyl)piperazin-1-yl]ethoxy]phenyl]phenyl]prop-2-enyl]imidazol-2-yl]ethanol

(1S)-1-[1-[(E)-3-[4-[4-[2-[4-(2-aminoethyl)piperazin-1-yl]ethoxy]phenyl]phenyl]prop-2-enyl]imidazol-2-yl]ethanol (PubChem CID 167184631) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is (1S)-1-[1-[(E)-3-[4-[4-[2-[4-(2-aminoethyl)piperazin-1-yl]ethoxy]phenyl]phenyl]prop-2-enyl]imidazol-2-yl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-[1-[(E)-3-[4-[4-[2-[4-(2-aminoethyl)piperazin-1-yl]ethoxy]phenyl]phenyl]prop-2-enyl]imidazol-2-yl]ethanol
• PubChem CID: 167184631
• Molecular Formula: C28H37N5O2
• Molecular Weight: 475.64 g/mol
• Exact Mass: 475.29
• IUPAC Name: (1S)-1-[1-[(E)-3-[4-[4-[2-[4-(2-aminoethyl)piperazin-1-yl]ethoxy]phenyl]phenyl]prop-2-enyl]imidazol-2-yl]ethanol
• SMILES: C[C@H](O)c1nccn1C/C=C/c1ccc(-c2ccc(OCCN3CCN(CCN)CC3)cc2)cc1
• InChI: InChI=1S/C28H37N5O2/c1-23(34)28-30-13-16-33(28)14-2-3-24-4-6-25(7-5-24)26-8-10-27(11-9-26)35-22-21-32-19-17-31(15-12-29)18-20-32/h2-11,13,16,23,34H,12,14-15,17-22,29H2,1H3/b3-2+/t23-/m0/s1
• InChIKey: JKRNBCXBTPFZCG-XFBYCMBJSA-N
• XLogP: 3.27
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.64
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-[(E)-3-[4-[4-[2-[4-(2-aminoethyl)piperazin-1-yl]ethoxy]phenyl]phenyl]prop-2-enyl]imidazol-2-yl]ethanol?

The IUPAC name of (1S)-1-[1-[(E)-3-[4-[4-[2-[4-(2-aminoethyl)piperazin-1-yl]ethoxy]phenyl]phenyl]prop-2-enyl]imidazol-2-yl]ethanol (CID 167184631) is (1S)-1-[1-[(E)-3-[4-[4-[2-[4-(2-aminoethyl)piperazin-1-yl]ethoxy]phenyl]phenyl]prop-2-enyl]imidazol-2-yl]ethanol.

What is the SMILES notation for (1S)-1-[1-[(E)-3-[4-[4-[2-[4-(2-aminoethyl)piperazin-1-yl]ethoxy]phenyl]phenyl]prop-2-enyl]imidazol-2-yl]ethanol?

The canonical SMILES for (1S)-1-[1-[(E)-3-[4-[4-[2-[4-(2-aminoethyl)piperazin-1-yl]ethoxy]phenyl]phenyl]prop-2-enyl]imidazol-2-yl]ethanol is C[C@H](O)c1nccn1C/C=C/c1ccc(-c2ccc(OCCN3CCN(CCN)CC3)cc2)cc1.

What is the InChIKey of (1S)-1-[1-[(E)-3-[4-[4-[2-[4-(2-aminoethyl)piperazin-1-yl]ethoxy]phenyl]phenyl]prop-2-enyl]imidazol-2-yl]ethanol?

The InChIKey is JKRNBCXBTPFZCG-XFBYCMBJSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-23(34)28-30-13-16-33(28)14-2-3-24-4-6-25(7-5-24)26-8-10-27(11-9-26)35-22-21-32-19-17-31(15-12-29)18-20-32/h2-11,13,16,23,34H,12,14-15,17-22,29H2,1H3/b3-2+/t23-/m0/s1.

What are the key properties of (1S)-1-[1-[(E)-3-[4-[4-[2-[4-(2-aminoethyl)piperazin-1-yl]ethoxy]phenyl]phenyl]prop-2-enyl]imidazol-2-yl]ethanol?

(1S)-1-[1-[(E)-3-[4-[4-[2-[4-(2-aminoethyl)piperazin-1-yl]ethoxy]phenyl]phenyl]prop-2-enyl]imidazol-2-yl]ethanol has a molecular weight of 475.64 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[1-[(E)-3-[4-[4-[2-[4-(2-aminoethyl)piperazin-1-yl]ethoxy]phenyl]phenyl]prop-2-enyl]imidazol-2-yl]ethanol is sourced from PubChem (CID 167184631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).