methyl (2E)-2-[(2-methylphenyl)methylidene]-4-(4-methylpiperidin-1-yl)-4-oxobutanoate

C19H25NO3 — CID 139610737

IUPACmethyl (2E)-2-[(2-methylphenyl)methylidene]-4-(4-methylpiperidin-1-yl)-4-oxobutanoate
SMILESCOC(=O)/C(=C/c1ccccc1C)CC(=O)N1CCC(C)CC1
InChIInChI=1S/C19H25NO3/c1-14-8-10-20(11-9-14)18(21)13-17(19(22)23-3)12-16-7-5-4-6-15(16)2/h4-7,12,14H,8-11,13H2,1-3H3/b17-12+
InChIKeyZPWZYNCRQDBGKJ-SFQUDFHCSA-N
MW315.41 g/mol
LogP3.20
Rot. Bonds4

About methyl (2E)-2-[(2-methylphenyl)methylidene]-4-(4-methylpiperidin-1-yl)-4-oxobutanoate

methyl (2E)-2-[(2-methylphenyl)methylidene]-4-(4-methylpiperidin-1-yl)-4-oxobutanoate (PubChem CID 139610737) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is methyl (2E)-2-[(2-methylphenyl)methylidene]-4-(4-methylpiperidin-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2-methylphenyl)methylidene]-4-(4-methylpiperidin-1-yl)-4-oxobutanoate
PubChem CID139610737
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Namemethyl (2E)-2-[(2-methylphenyl)methylidene]-4-(4-methylpiperidin-1-yl)-4-oxobutanoate
SMILESCOC(=O)/C(=C/c1ccccc1C)CC(=O)N1CCC(C)CC1
InChIInChI=1S/C19H25NO3/c1-14-8-10-20(11-9-14)18(21)13-17(19(22)23-3)12-16-7-5-4-6-15(16)2/h4-7,12,14H,8-11,13H2,1-3H3/b17-12+
InChIKeyZPWZYNCRQDBGKJ-SFQUDFHCSA-N
XLogP3.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-[(2-methylphenyl)methylidene]-4-oxobutanoic acid
CID 139636802
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
methyl (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-benzylidene-4-oxobutanoate
CID 139636800
1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one
CID 60599847
1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942723
methyl (E)-2-[(2-cyanophenoxy)methyl]-3-(2-methylphenyl)prop-2-enoate
CID 175667840
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione
CID 108942741
(2,6-dimethylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 142823511
4-[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108942693
1-(4-methylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941930
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 126781123

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2-methylphenyl)methylidene]-4-(4-methylpiperidin-1-yl)-4-oxobutanoate?
The IUPAC name of methyl (2E)-2-[(2-methylphenyl)methylidene]-4-(4-methylpiperidin-1-yl)-4-oxobutanoate (CID 139610737) is methyl (2E)-2-[(2-methylphenyl)methylidene]-4-(4-methylpiperidin-1-yl)-4-oxobutanoate.
What is the SMILES notation for methyl (2E)-2-[(2-methylphenyl)methylidene]-4-(4-methylpiperidin-1-yl)-4-oxobutanoate?
The canonical SMILES for methyl (2E)-2-[(2-methylphenyl)methylidene]-4-(4-methylpiperidin-1-yl)-4-oxobutanoate is COC(=O)/C(=C/c1ccccc1C)CC(=O)N1CCC(C)CC1.
What is the InChIKey of methyl (2E)-2-[(2-methylphenyl)methylidene]-4-(4-methylpiperidin-1-yl)-4-oxobutanoate?
The InChIKey is ZPWZYNCRQDBGKJ-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H25NO3/c1-14-8-10-20(11-9-14)18(21)13-17(19(22)23-3)12-16-7-5-4-6-15(16)2/h4-7,12,14H,8-11,13H2,1-3H3/b17-12+.
What are the key properties of methyl (2E)-2-[(2-methylphenyl)methylidene]-4-(4-methylpiperidin-1-yl)-4-oxobutanoate?
methyl (2E)-2-[(2-methylphenyl)methylidene]-4-(4-methylpiperidin-1-yl)-4-oxobutanoate has a molecular weight of 315.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2-methylphenyl)methylidene]-4-(4-methylpiperidin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 139610737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).