(2Z)-2-benzylidene-1-[(4-methylphenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol

C28H38N2O — CID 22643013

IUPAC(2Z)-2-benzylidene-1-[(4-methylphenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol
SMILESCc1ccc(CC2(O)/C(=C\c3ccccc3)CCCCC2CN2CCN(C)CC2)cc1
InChIInChI=1S/C28H38N2O/c1-23-12-14-25(15-13-23)21-28(31)26(20-24-8-4-3-5-9-24)10-6-7-11-27(28)22-30-18-16-29(2)17-19-30/h3-5,8-9,12-15,20,27,31H,6-7,10-11,16-19,21-22H2,1-2H3/b26-20-
InChIKeyKLUVZDVSTZXDDG-QOMWVZHYSA-N
MW418.63 g/mol
LogP4.79
Rot. Bonds5

About (2Z)-2-benzylidene-1-[(4-methylphenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol

(2Z)-2-benzylidene-1-[(4-methylphenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol (PubChem CID 22643013) has the molecular formula C28H38N2O and a molecular weight of 418.63 g/mol. Its IUPAC name is (2Z)-2-benzylidene-1-[(4-methylphenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name(2Z)-2-benzylidene-1-[(4-methylphenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol
PubChem CID22643013
Molecular FormulaC28H38N2O
Molecular Weight418.63 g/mol
Exact Mass418.30
IUPAC Name(2Z)-2-benzylidene-1-[(4-methylphenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol
SMILESCc1ccc(CC2(O)/C(=C\c3ccccc3)CCCCC2CN2CCN(C)CC2)cc1
InChIInChI=1S/C28H38N2O/c1-23-12-14-25(15-13-23)21-28(31)26(20-24-8-4-3-5-9-24)10-6-7-11-27(28)22-30-18-16-29(2)17-19-30/h3-5,8-9,12-15,20,27,31H,6-7,10-11,16-19,21-22H2,1-2H3/b26-20-
InChIKeyKLUVZDVSTZXDDG-QOMWVZHYSA-N
XLogP4.79
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-1-[(4-methylphenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol?
The IUPAC name of (2Z)-2-benzylidene-1-[(4-methylphenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol (CID 22643013) is (2Z)-2-benzylidene-1-[(4-methylphenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol.
What is the SMILES notation for (2Z)-2-benzylidene-1-[(4-methylphenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol?
The canonical SMILES for (2Z)-2-benzylidene-1-[(4-methylphenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol is Cc1ccc(CC2(O)/C(=C\c3ccccc3)CCCCC2CN2CCN(C)CC2)cc1.
What is the InChIKey of (2Z)-2-benzylidene-1-[(4-methylphenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol?
The InChIKey is KLUVZDVSTZXDDG-QOMWVZHYSA-N. The full InChI is InChI=1S/C28H38N2O/c1-23-12-14-25(15-13-23)21-28(31)26(20-24-8-4-3-5-9-24)10-6-7-11-27(28)22-30-18-16-29(2)17-19-30/h3-5,8-9,12-15,20,27,31H,6-7,10-11,16-19,21-22H2,1-2H3/b26-20-.
What are the key properties of (2Z)-2-benzylidene-1-[(4-methylphenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol?
(2Z)-2-benzylidene-1-[(4-methylphenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol has a molecular weight of 418.63 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-1-[(4-methylphenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol is sourced from PubChem (CID 22643013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).