methyl 4-[(E)-2-methyl-1-(methylamino)-3-phenylpent-2-enyl]benzoate

C21H25NO2 — CID 11359204

IUPACmethyl 4-[(E)-2-methyl-1-(methylamino)-3-phenylpent-2-enyl]benzoate
SMILESCC/C(=C(/C)C(NC)c1ccc(C(=O)OC)cc1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-5-19(16-9-7-6-8-10-16)15(2)20(22-3)17-11-13-18(14-12-17)21(23)24-4/h6-14,20,22H,5H2,1-4H3/b19-15+
InChIKeyMWHSIUMPKPRSFR-XDJHFCHBSA-N
MW323.44 g/mol
LogP4.62
Rot. Bonds6

About methyl 4-[(E)-2-methyl-1-(methylamino)-3-phenylpent-2-enyl]benzoate

methyl 4-[(E)-2-methyl-1-(methylamino)-3-phenylpent-2-enyl]benzoate (PubChem CID 11359204) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is methyl 4-[(E)-2-methyl-1-(methylamino)-3-phenylpent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-methyl-1-(methylamino)-3-phenylpent-2-enyl]benzoate
PubChem CID11359204
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Namemethyl 4-[(E)-2-methyl-1-(methylamino)-3-phenylpent-2-enyl]benzoate
SMILESCC/C(=C(/C)C(NC)c1ccc(C(=O)OC)cc1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-5-19(16-9-7-6-8-10-16)15(2)20(22-3)17-11-13-18(14-12-17)21(23)24-4/h6-14,20,22H,5H2,1-4H3/b19-15+
InChIKeyMWHSIUMPKPRSFR-XDJHFCHBSA-N
XLogP4.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 4-(aminomethyl)benzoate
CID 571728
Methyl 4-(piperidin-1-ylmethyl)benzoate
CID 782306
Brl 26830A
CID 6438331
4-((((Benzyloxy)carbonyl)amino)methyl)benzoic acid
CID 1479997
Methyl 4-(pyrrolidin-1-ylmethyl)benzoate
CID 756589
Methyl 4-(aminomethyl)benzoate hydrochloride
CID 2729253
tert-Butyl 4-(aminomethyl)benzoate
CID 14514888
Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
Ethyl 4-(aminomethyl)benzoate
CID 436161
benzyl N-{4-[(methylamino)carbonyl]benzyl}carbamate
CID 1480002
Methyl 4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]benzoate
CID 2538196
Methyl4-{[(adamantan-1-yl)formamido]methyl}benzoate
CID 4472628

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-methyl-1-(methylamino)-3-phenylpent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-methyl-1-(methylamino)-3-phenylpent-2-enyl]benzoate (CID 11359204) is methyl 4-[(E)-2-methyl-1-(methylamino)-3-phenylpent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-methyl-1-(methylamino)-3-phenylpent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-methyl-1-(methylamino)-3-phenylpent-2-enyl]benzoate is CC/C(=C(/C)C(NC)c1ccc(C(=O)OC)cc1)c1ccccc1.
What is the InChIKey of methyl 4-[(E)-2-methyl-1-(methylamino)-3-phenylpent-2-enyl]benzoate?
The InChIKey is MWHSIUMPKPRSFR-XDJHFCHBSA-N. The full InChI is InChI=1S/C21H25NO2/c1-5-19(16-9-7-6-8-10-16)15(2)20(22-3)17-11-13-18(14-12-17)21(23)24-4/h6-14,20,22H,5H2,1-4H3/b19-15+.
What are the key properties of methyl 4-[(E)-2-methyl-1-(methylamino)-3-phenylpent-2-enyl]benzoate?
methyl 4-[(E)-2-methyl-1-(methylamino)-3-phenylpent-2-enyl]benzoate has a molecular weight of 323.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-methyl-1-(methylamino)-3-phenylpent-2-enyl]benzoate is sourced from PubChem (CID 11359204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).