methyl 5-[4-(dimethylamino)-3-methylphenyl]-2-(ethyliminomethyl)-3-oxopent-4-enoate

C18H24N2O3 — CID 54214203

IUPACmethyl 5-[4-(dimethylamino)-3-methylphenyl]-2-(ethyliminomethyl)-3-oxopent-4-enoate
SMILESCC/N=C/C(C(=O)C=Cc1ccc(N(C)C)c(C)c1)C(=O)OC
InChIInChI=1S/C18H24N2O3/c1-6-19-12-15(18(22)23-5)17(21)10-8-14-7-9-16(20(3)4)13(2)11-14/h7-12,15H,6H2,1-5H3/b10-8?,19-12+
InChIKeyPXZUURSOMCCTIG-JDNJLSNDSA-N
MW316.40 g/mol
LogP2.52
Rot. Bonds7

About methyl 5-[4-(dimethylamino)-3-methylphenyl]-2-(ethyliminomethyl)-3-oxopent-4-enoate

methyl 5-[4-(dimethylamino)-3-methylphenyl]-2-(ethyliminomethyl)-3-oxopent-4-enoate (PubChem CID 54214203) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl 5-[4-(dimethylamino)-3-methylphenyl]-2-(ethyliminomethyl)-3-oxopent-4-enoate.

Molecular Properties

Compound Namemethyl 5-[4-(dimethylamino)-3-methylphenyl]-2-(ethyliminomethyl)-3-oxopent-4-enoate
PubChem CID54214203
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Namemethyl 5-[4-(dimethylamino)-3-methylphenyl]-2-(ethyliminomethyl)-3-oxopent-4-enoate
SMILESCC/N=C/C(C(=O)C=Cc1ccc(N(C)C)c(C)c1)C(=O)OC
InChIInChI=1S/C18H24N2O3/c1-6-19-12-15(18(22)23-5)17(21)10-8-14-7-9-16(20(3)4)13(2)11-14/h7-12,15H,6H2,1-5H3/b10-8?,19-12+
InChIKeyPXZUURSOMCCTIG-JDNJLSNDSA-N
XLogP2.52
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(2,6-dichlorophenyl)-2-(ethyliminomethyl)-3-oxopent-4-enoate
CID 54101797
(E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid
CID 81057863
(1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551288
(E)-5-(dimethylamino)-1-(3,4-dimethylphenyl)-4-methylpent-1-en-3-one;hydrochloride
CID 6514878
3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid
CID 76936219
3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid
CID 76936163
(E)-3-[4-(dimethylamino)-3-pentan-2-ylphenyl]prop-2-enoic acid
CID 70466876
5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal
CID 91312479
(E)-4-(4-amino-3-methylphenyl)but-3-en-2-one
CID 155030375
methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate
CID 10528197
methyl 4-(4-fluoro-3-methylphenyl)-2-oxobut-3-enoate
CID 170699525
ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate
CID 74385235

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(dimethylamino)-3-methylphenyl]-2-(ethyliminomethyl)-3-oxopent-4-enoate?
The IUPAC name of methyl 5-[4-(dimethylamino)-3-methylphenyl]-2-(ethyliminomethyl)-3-oxopent-4-enoate (CID 54214203) is methyl 5-[4-(dimethylamino)-3-methylphenyl]-2-(ethyliminomethyl)-3-oxopent-4-enoate.
What is the SMILES notation for methyl 5-[4-(dimethylamino)-3-methylphenyl]-2-(ethyliminomethyl)-3-oxopent-4-enoate?
The canonical SMILES for methyl 5-[4-(dimethylamino)-3-methylphenyl]-2-(ethyliminomethyl)-3-oxopent-4-enoate is CC/N=C/C(C(=O)C=Cc1ccc(N(C)C)c(C)c1)C(=O)OC.
What is the InChIKey of methyl 5-[4-(dimethylamino)-3-methylphenyl]-2-(ethyliminomethyl)-3-oxopent-4-enoate?
The InChIKey is PXZUURSOMCCTIG-JDNJLSNDSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-6-19-12-15(18(22)23-5)17(21)10-8-14-7-9-16(20(3)4)13(2)11-14/h7-12,15H,6H2,1-5H3/b10-8?,19-12+.
What are the key properties of methyl 5-[4-(dimethylamino)-3-methylphenyl]-2-(ethyliminomethyl)-3-oxopent-4-enoate?
methyl 5-[4-(dimethylamino)-3-methylphenyl]-2-(ethyliminomethyl)-3-oxopent-4-enoate has a molecular weight of 316.40 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(dimethylamino)-3-methylphenyl]-2-(ethyliminomethyl)-3-oxopent-4-enoate is sourced from PubChem (CID 54214203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).