(Z)-5-(4-methylphenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride

C31H40Cl2N2O — CID 155513135

IUPAC(Z)-5-(4-methylphenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride
SMILESCc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCN(C(C)C)CC3)cc2)cc1.Cl.Cl
InChIInChI=1S/C31H38N2O.2ClH/c1-24(2)32-19-21-33(22-20-32)29-17-15-28(16-18-29)31(27-13-11-25(3)12-14-27)30(10-7-23-34)26-8-5-4-6-9-26;;/h4-6,8-9,11-18,24,34H,7,10,19-23H2,1-3H3;2*1H/b31-30-;;
InChIKeyHWJDNXFXDKKPPO-USQWWDFWSA-N
MW527.58 g/mol
LogP7.10
Rot. Bonds8

About (Z)-5-(4-methylphenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride

(Z)-5-(4-methylphenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride (PubChem CID 155513135) has the molecular formula C31H40Cl2N2O and a molecular weight of 527.58 g/mol. Its IUPAC name is (Z)-5-(4-methylphenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride.

Molecular Properties

Compound Name(Z)-5-(4-methylphenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride
PubChem CID155513135
Molecular FormulaC31H40Cl2N2O
Molecular Weight527.58 g/mol
Exact Mass526.25
IUPAC Name(Z)-5-(4-methylphenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride
SMILESCc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCN(C(C)C)CC3)cc2)cc1.Cl.Cl
InChIInChI=1S/C31H38N2O.2ClH/c1-24(2)32-19-21-33(22-20-32)29-17-15-28(16-18-29)31(27-13-11-25(3)12-14-27)30(10-7-23-34)26-8-5-4-6-9-26;;/h4-6,8-9,11-18,24,34H,7,10,19-23H2,1-3H3;2*1H/b31-30-;;
InChIKeyHWJDNXFXDKKPPO-USQWWDFWSA-N
XLogP7.10
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

ERR|A Inverse Agonist 1
CID 137628681
DN200434 Dihydrochloride
CID 155511937
(E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride
CID 155513082
(Z)-5-(4-aminophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride
CID 155516369
(Z)-5-(4-methylphenyl)-4-phenyl-5-(4-piperazin-1-ylphenyl)pent-4-en-1-ol;dihydrochloride
CID 155516697
(Z)-5-(4-aminophenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride
CID 155518873
(E)-5-(4-bromophenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride
CID 155528850
(E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride
CID 155533752
(Z)-5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride
CID 155535796
(E)-5-(4-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride
CID 155551013
(Z)-5-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(4-methylphenyl)-4-phenylpent-4-en-1-ol;dihydrochloride
CID 155565459
(E)-5-(3-bromophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride
CID 155565677

Frequently Asked Questions

What is the IUPAC name of (Z)-5-(4-methylphenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride?
The IUPAC name of (Z)-5-(4-methylphenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride (CID 155513135) is (Z)-5-(4-methylphenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride.
What is the SMILES notation for (Z)-5-(4-methylphenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride?
The canonical SMILES for (Z)-5-(4-methylphenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride is Cc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCN(C(C)C)CC3)cc2)cc1.Cl.Cl.
What is the InChIKey of (Z)-5-(4-methylphenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride?
The InChIKey is HWJDNXFXDKKPPO-USQWWDFWSA-N. The full InChI is InChI=1S/C31H38N2O.2ClH/c1-24(2)32-19-21-33(22-20-32)29-17-15-28(16-18-29)31(27-13-11-25(3)12-14-27)30(10-7-23-34)26-8-5-4-6-9-26;;/h4-6,8-9,11-18,24,34H,7,10,19-23H2,1-3H3;2*1H/b31-30-;;.
What are the key properties of (Z)-5-(4-methylphenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride?
(Z)-5-(4-methylphenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride has a molecular weight of 527.58 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(4-methylphenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride is sourced from PubChem (CID 155513135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).