1-[4-[(2-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]phenoxy]propan-2-ol

C33H43N3O2 — CID 23215275

IUPAC1-[4-[(2-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]phenoxy]propan-2-ol
SMILESCn1cccc1/C=C/c1ccccc1OCC(O)CN1CCN(Cc2ccccc2C2CCCCC2)CC1
InChIInChI=1S/C33H43N3O2/c1-34-19-9-14-30(34)18-17-28-12-6-8-16-33(28)38-26-31(37)25-36-22-20-35(21-23-36)24-29-13-5-7-15-32(29)27-10-3-2-4-11-27/h5-9,12-19,27,31,37H,2-4,10-11,20-26H2,1H3/b18-17+
InChIKeyJFVAQTMTDOPKCJ-ISLYRVAYSA-N
MW513.73 g/mol
LogP5.80
Rot. Bonds10

About 1-[4-[(2-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]phenoxy]propan-2-ol

1-[4-[(2-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]phenoxy]propan-2-ol (PubChem CID 23215275) has the molecular formula C33H43N3O2 and a molecular weight of 513.73 g/mol. Its IUPAC name is 1-[4-[(2-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[4-[(2-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]phenoxy]propan-2-ol
PubChem CID23215275
Molecular FormulaC33H43N3O2
Molecular Weight513.73 g/mol
Exact Mass513.34
IUPAC Name1-[4-[(2-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]phenoxy]propan-2-ol
SMILESCn1cccc1/C=C/c1ccccc1OCC(O)CN1CCN(Cc2ccccc2C2CCCCC2)CC1
InChIInChI=1S/C33H43N3O2/c1-34-19-9-14-30(34)18-17-28-12-6-8-16-33(28)38-26-31(37)25-36-22-20-35(21-23-36)24-29-13-5-7-15-32(29)27-10-3-2-4-11-27/h5-9,12-19,27,31,37H,2-4,10-11,20-26H2,1H3/b18-17+
InChIKeyJFVAQTMTDOPKCJ-ISLYRVAYSA-N
XLogP5.80
TPSA40.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[4-[(2-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]phenoxy]propan-2-ol (CID 23215275) is 1-[4-[(2-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[4-[(2-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[4-[(2-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]phenoxy]propan-2-ol is Cn1cccc1/C=C/c1ccccc1OCC(O)CN1CCN(Cc2ccccc2C2CCCCC2)CC1.
What is the InChIKey of 1-[4-[(2-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]phenoxy]propan-2-ol?
The InChIKey is JFVAQTMTDOPKCJ-ISLYRVAYSA-N. The full InChI is InChI=1S/C33H43N3O2/c1-34-19-9-14-30(34)18-17-28-12-6-8-16-33(28)38-26-31(37)25-36-22-20-35(21-23-36)24-29-13-5-7-15-32(29)27-10-3-2-4-11-27/h5-9,12-19,27,31,37H,2-4,10-11,20-26H2,1H3/b18-17+.
What are the key properties of 1-[4-[(2-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]phenoxy]propan-2-ol?
1-[4-[(2-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]phenoxy]propan-2-ol has a molecular weight of 513.73 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 23215275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).