1-[4-[4-[(E)-2-[3-chloro-5-(1-hydroxy-2-methyl-1-pyridin-3-ylpropyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone

C29H32ClN3O2 — CID 122439262

IUPAC1-[4-[4-[(E)-2-[3-chloro-5-(1-hydroxy-2-methyl-1-pyridin-3-ylpropyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(C(O)(c4cccnc4)C(C)C)c3)cc2)CC1
InChIInChI=1S/C29H32ClN3O2/c1-21(2)29(35,25-5-4-12-31-20-25)26-17-24(18-27(30)19-26)7-6-23-8-10-28(11-9-23)33-15-13-32(14-16-33)22(3)34/h4-12,17-21,35H,13-16H2,1-3H3/b7-6+
InChIKeyRLRRAQZTOSMYSH-VOTSOKGWSA-N
MW490.05 g/mol
LogP5.47
Rot. Bonds6

About 1-[4-[4-[(E)-2-[3-chloro-5-(1-hydroxy-2-methyl-1-pyridin-3-ylpropyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[(E)-2-[3-chloro-5-(1-hydroxy-2-methyl-1-pyridin-3-ylpropyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 122439262) has the molecular formula C29H32ClN3O2 and a molecular weight of 490.05 g/mol. Its IUPAC name is 1-[4-[4-[(E)-2-[3-chloro-5-(1-hydroxy-2-methyl-1-pyridin-3-ylpropyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(E)-2-[3-chloro-5-(1-hydroxy-2-methyl-1-pyridin-3-ylpropyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone
PubChem CID122439262
Molecular FormulaC29H32ClN3O2
Molecular Weight490.05 g/mol
Exact Mass489.22
IUPAC Name1-[4-[4-[(E)-2-[3-chloro-5-(1-hydroxy-2-methyl-1-pyridin-3-ylpropyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(C(O)(c4cccnc4)C(C)C)c3)cc2)CC1
InChIInChI=1S/C29H32ClN3O2/c1-21(2)29(35,25-5-4-12-31-20-25)26-17-24(18-27(30)19-26)7-6-23-8-10-28(11-9-23)33-15-13-32(14-16-33)22(3)34/h4-12,17-21,35H,13-16H2,1-3H3/b7-6+
InChIKeyRLRRAQZTOSMYSH-VOTSOKGWSA-N
XLogP5.47
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.05
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(E)-2-[3-chloro-5-(1-hydroxy-2-methyl-1-pyridin-3-ylpropyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(E)-2-[3-chloro-5-(1-hydroxy-2-methyl-1-pyridin-3-ylpropyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone (CID 122439262) is 1-[4-[4-[(E)-2-[3-chloro-5-(1-hydroxy-2-methyl-1-pyridin-3-ylpropyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(E)-2-[3-chloro-5-(1-hydroxy-2-methyl-1-pyridin-3-ylpropyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(E)-2-[3-chloro-5-(1-hydroxy-2-methyl-1-pyridin-3-ylpropyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(C(O)(c4cccnc4)C(C)C)c3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(E)-2-[3-chloro-5-(1-hydroxy-2-methyl-1-pyridin-3-ylpropyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is RLRRAQZTOSMYSH-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H32ClN3O2/c1-21(2)29(35,25-5-4-12-31-20-25)26-17-24(18-27(30)19-26)7-6-23-8-10-28(11-9-23)33-15-13-32(14-16-33)22(3)34/h4-12,17-21,35H,13-16H2,1-3H3/b7-6+.
What are the key properties of 1-[4-[4-[(E)-2-[3-chloro-5-(1-hydroxy-2-methyl-1-pyridin-3-ylpropyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(E)-2-[3-chloro-5-(1-hydroxy-2-methyl-1-pyridin-3-ylpropyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 490.05 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(E)-2-[3-chloro-5-(1-hydroxy-2-methyl-1-pyridin-3-ylpropyl)phenyl]ethenyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122439262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).