diethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

C21H28N2O4 — CID 4754038

IUPACdiethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESC=C1NC(C)=C(C(=O)OCC)C(c2ccc(N(C)C)cc2)C1C(=O)OCC
InChIInChI=1S/C21H28N2O4/c1-7-26-20(24)17-13(3)22-14(4)18(21(25)27-8-2)19(17)15-9-11-16(12-10-15)23(5)6/h9-12,17,19,22H,3,7-8H2,1-2,4-6H3
InChIKeyVNTDVWQDQQZVAN-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.97
Rot. Bonds6

About diethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

diethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 4754038) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is diethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID4754038
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namediethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESC=C1NC(C)=C(C(=O)OCC)C(c2ccc(N(C)C)cc2)C1C(=O)OCC
InChIInChI=1S/C21H28N2O4/c1-7-26-20(24)17-13(3)22-14(4)18(21(25)27-8-2)19(17)15-9-11-16(12-10-15)23(5)6/h9-12,17,19,22H,3,7-8H2,1-2,4-6H3
InChIKeyVNTDVWQDQQZVAN-UHFFFAOYSA-N
XLogP2.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

diethyl 4-(3,4-dihydroxyphenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 4752871
diethyl (4S,6R,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51668898
dimethyl 4-(4-fluorophenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 3618620
ethyl (7R)-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 746505
diethyl 4-[5-(3,4-dichlorophenyl)furan-2-yl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 4614721
diethyl (4S)-2-amino-4-[4-(dimethylamino)phenyl]-6-methyl-4H-pyran-3,5-dicarboxylate
CID 7961146
prop-2-enyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 623634
diethyl (2S,3R,5R,6R)-4-[4-(dimethylamino)phenyl]-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
CID 27276889
benzyl 4-[4-(dimethylamino)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4657266
ethyl (4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 124826611
ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-[4-(dimethylamino)phenyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 126342245
diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 4754038) is diethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is C=C1NC(C)=C(C(=O)OCC)C(c2ccc(N(C)C)cc2)C1C(=O)OCC.
What is the InChIKey of diethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is VNTDVWQDQQZVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-7-26-20(24)17-13(3)22-14(4)18(21(25)27-8-2)19(17)15-9-11-16(12-10-15)23(5)6/h9-12,17,19,22H,3,7-8H2,1-2,4-6H3.
What are the key properties of diethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
diethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 372.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 4754038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).