(4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride

C23H30ClNO2 — CID 18980455

IUPAC(4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
SMILESCOc1cccc(C2(O)CC/C(=C\c3ccccc3)CC2CN(C)C)c1.Cl
InChIInChI=1S/C23H29NO2.ClH/c1-24(2)17-21-15-19(14-18-8-5-4-6-9-18)12-13-23(21,25)20-10-7-11-22(16-20)26-3;/h4-11,14,16,21,25H,12-13,15,17H2,1-3H3;1H/b19-14+;
InChIKeyGLVSVOKKDDHRII-UGAWPWHASA-N
MW387.95 g/mol
LogP4.75
Rot. Bonds5

About (4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride

(4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride (PubChem CID 18980455) has the molecular formula C23H30ClNO2 and a molecular weight of 387.95 g/mol. Its IUPAC name is (4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
PubChem CID18980455
Molecular FormulaC23H30ClNO2
Molecular Weight387.95 g/mol
Exact Mass387.20
IUPAC Name(4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
SMILESCOc1cccc(C2(O)CC/C(=C\c3ccccc3)CC2CN(C)C)c1.Cl
InChIInChI=1S/C23H29NO2.ClH/c1-24(2)17-21-15-19(14-18-8-5-4-6-9-18)12-13-23(21,25)20-10-7-11-22(16-20)26-3;/h4-11,14,16,21,25H,12-13,15,17H2,1-3H3;1H/b19-14+;
InChIKeyGLVSVOKKDDHRII-UGAWPWHASA-N
XLogP4.75
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.95
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride?
The IUPAC name of (4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride (CID 18980455) is (4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride.
What is the SMILES notation for (4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride?
The canonical SMILES for (4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride is COc1cccc(C2(O)CC/C(=C\c3ccccc3)CC2CN(C)C)c1.Cl.
What is the InChIKey of (4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride?
The InChIKey is GLVSVOKKDDHRII-UGAWPWHASA-N. The full InChI is InChI=1S/C23H29NO2.ClH/c1-24(2)17-21-15-19(14-18-8-5-4-6-9-18)12-13-23(21,25)20-10-7-11-22(16-20)26-3;/h4-11,14,16,21,25H,12-13,15,17H2,1-3H3;1H/b19-14+;.
What are the key properties of (4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride?
(4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride has a molecular weight of 387.95 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 18980455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).