2-methylpropyl 3-[(Z)-[4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate;hydrochloride

C28H36ClNO3 — CID 142655731

IUPAC2-methylpropyl 3-[(Z)-[4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate;hydrochloride
SMILESCOc1cccc(C2=C/C(=C\c3cccc(C(=O)OCC(C)C)c3)CCC2CN(C)C)c1.Cl
InChIInChI=1S/C28H35NO3.ClH/c1-20(2)19-32-28(30)24-10-6-8-21(15-24)14-22-12-13-25(18-29(3)4)27(16-22)23-9-7-11-26(17-23)31-5;/h6-11,14-17,20,25H,12-13,18-19H2,1-5H3;1H/b22-14-;
InChIKeyJEVWUSNCDACZQJ-YDHFHHHVSA-N
MW470.05 g/mol
LogP6.37
Rot. Bonds8

About 2-methylpropyl 3-[(Z)-[4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate;hydrochloride

2-methylpropyl 3-[(Z)-[4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate;hydrochloride (PubChem CID 142655731) has the molecular formula C28H36ClNO3 and a molecular weight of 470.05 g/mol. Its IUPAC name is 2-methylpropyl 3-[(Z)-[4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Name2-methylpropyl 3-[(Z)-[4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate;hydrochloride
PubChem CID142655731
Molecular FormulaC28H36ClNO3
Molecular Weight470.05 g/mol
Exact Mass469.24
IUPAC Name2-methylpropyl 3-[(Z)-[4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate;hydrochloride
SMILESCOc1cccc(C2=C/C(=C\c3cccc(C(=O)OCC(C)C)c3)CCC2CN(C)C)c1.Cl
InChIInChI=1S/C28H35NO3.ClH/c1-20(2)19-32-28(30)24-10-6-8-21(15-24)14-22-12-13-25(18-29(3)4)27(16-22)23-9-7-11-26(17-23)31-5;/h6-11,14-17,20,25H,12-13,18-19H2,1-5H3;1H/b22-14-;
InChIKeyJEVWUSNCDACZQJ-YDHFHHHVSA-N
XLogP6.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.05
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methylpropyl 3-[(Z)-[4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate;hydrochloride with MolForge

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Related Compounds

methyl 3-[(Z)-[(4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate
CID 10200480
1-[(4E)-4-[(4-fluorophenyl)methylidene]-2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-N,N-dimethylmethanamine
CID 59059216
1-[(1S,4Z)-4-[(4-fluorophenyl)methylidene]-2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-N,N-dimethylmethanamine
CID 10154956
(5Z)-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
CID 6516823
methyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate
CID 91003674
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride
CID 2913040
3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide
CID 70140709
2-methylpropyl 3-aminobenzoate
CID 15914844
(2R)-3-(3-methoxyphenyl)-N,N,2-trimethylpent-3-en-1-amine;hydrochloride
CID 68978286
2-methylpropyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8872331
2-[(2E)-2-[(3-methoxyphenyl)methylidene]cyclopentyl]-1-phenylethanone
CID 23642763

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[(Z)-[4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate;hydrochloride?
The IUPAC name of 2-methylpropyl 3-[(Z)-[4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate;hydrochloride (CID 142655731) is 2-methylpropyl 3-[(Z)-[4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate;hydrochloride.
What is the SMILES notation for 2-methylpropyl 3-[(Z)-[4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate;hydrochloride?
The canonical SMILES for 2-methylpropyl 3-[(Z)-[4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate;hydrochloride is COc1cccc(C2=C/C(=C\c3cccc(C(=O)OCC(C)C)c3)CCC2CN(C)C)c1.Cl.
What is the InChIKey of 2-methylpropyl 3-[(Z)-[4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate;hydrochloride?
The InChIKey is JEVWUSNCDACZQJ-YDHFHHHVSA-N. The full InChI is InChI=1S/C28H35NO3.ClH/c1-20(2)19-32-28(30)24-10-6-8-21(15-24)14-22-12-13-25(18-29(3)4)27(16-22)23-9-7-11-26(17-23)31-5;/h6-11,14-17,20,25H,12-13,18-19H2,1-5H3;1H/b22-14-;.
What are the key properties of 2-methylpropyl 3-[(Z)-[4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate;hydrochloride?
2-methylpropyl 3-[(Z)-[4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate;hydrochloride has a molecular weight of 470.05 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[(Z)-[4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate;hydrochloride is sourced from PubChem (CID 142655731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).