2,6-dimethyl-4-[3-(methylamino)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid

C16H18N2O4 — CID 54130016

IUPAC2,6-dimethyl-4-[3-(methylamino)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCNc1cccc(C2C(C(=O)O)=C(C)N=C(C)C2C(=O)O)c1
InChIInChI=1S/C16H18N2O4/c1-8-12(15(19)20)14(13(16(21)22)9(2)18-8)10-5-4-6-11(7-10)17-3/h4-7,12,14,17H,1-3H3,(H,19,20)(H,21,22)
InChIKeyNTRMEONFFDGSSQ-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.35
Rot. Bonds4

About 2,6-dimethyl-4-[3-(methylamino)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid

2,6-dimethyl-4-[3-(methylamino)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 54130016) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2,6-dimethyl-4-[3-(methylamino)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[3-(methylamino)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID54130016
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2,6-dimethyl-4-[3-(methylamino)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCNc1cccc(C2C(C(=O)O)=C(C)N=C(C)C2C(=O)O)c1
InChIInChI=1S/C16H18N2O4/c1-8-12(15(19)20)14(13(16(21)22)9(2)18-8)10-5-4-6-11(7-10)17-3/h4-7,12,14,17H,1-3H3,(H,19,20)(H,21,22)
InChIKeyNTRMEONFFDGSSQ-UHFFFAOYSA-N
XLogP2.35
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dimethyl-4-[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 91130549
4-[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 54537352
(4S)-3-acetyl-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid
CID 7075636
4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 54196719
4-[3-[[3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl-methylcarbamoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 54228140
5-(2-methoxyethoxycarbonyl)-4-(3-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid
CID 54176681
1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone
CID 6940347
4-[3-[[N-cyano-N'-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 54524463
4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-3,4-dihydropyridine-3-carboxylic acid
CID 90687930
(4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid
CID 90873146
dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54464273
(4S)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarbohydrazide
CID 7111817

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[3-(methylamino)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dimethyl-4-[3-(methylamino)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid (CID 54130016) is 2,6-dimethyl-4-[3-(methylamino)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-[3-(methylamino)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-[3-(methylamino)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid is CNc1cccc(C2C(C(=O)O)=C(C)N=C(C)C2C(=O)O)c1.
What is the InChIKey of 2,6-dimethyl-4-[3-(methylamino)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is NTRMEONFFDGSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-8-12(15(19)20)14(13(16(21)22)9(2)18-8)10-5-4-6-11(7-10)17-3/h4-7,12,14,17H,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2,6-dimethyl-4-[3-(methylamino)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid?
2,6-dimethyl-4-[3-(methylamino)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[3-(methylamino)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 54130016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).