ethyl 6-[4-(2-chloro-4-cyclohexyl-N-methylanilino)-2-methylanilino]pyridine-2-carboxylate

C28H32ClN3O2 — CID 155133985

IUPACethyl 6-[4-(2-chloro-4-cyclohexyl-N-methylanilino)-2-methylanilino]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(Nc2ccc(N(C)c3ccc(C4CCCCC4)cc3Cl)cc2C)n1
InChIInChI=1S/C28H32ClN3O2/c1-4-34-28(33)25-11-8-12-27(31-25)30-24-15-14-22(17-19(24)2)32(3)26-16-13-21(18-23(26)29)20-9-6-5-7-10-20/h8,11-18,20H,4-7,9-10H2,1-3H3,(H,30,31)
InChIKeyCMAMVCBQUICLBV-UHFFFAOYSA-N
MW478.04 g/mol
LogP7.78
Rot. Bonds7

About ethyl 6-[4-(2-chloro-4-cyclohexyl-N-methylanilino)-2-methylanilino]pyridine-2-carboxylate

ethyl 6-[4-(2-chloro-4-cyclohexyl-N-methylanilino)-2-methylanilino]pyridine-2-carboxylate (PubChem CID 155133985) has the molecular formula C28H32ClN3O2 and a molecular weight of 478.04 g/mol. Its IUPAC name is ethyl 6-[4-(2-chloro-4-cyclohexyl-N-methylanilino)-2-methylanilino]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(2-chloro-4-cyclohexyl-N-methylanilino)-2-methylanilino]pyridine-2-carboxylate
PubChem CID155133985
Molecular FormulaC28H32ClN3O2
Molecular Weight478.04 g/mol
Exact Mass477.22
IUPAC Nameethyl 6-[4-(2-chloro-4-cyclohexyl-N-methylanilino)-2-methylanilino]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(Nc2ccc(N(C)c3ccc(C4CCCCC4)cc3Cl)cc2C)n1
InChIInChI=1S/C28H32ClN3O2/c1-4-34-28(33)25-11-8-12-27(31-25)30-24-15-14-22(17-19(24)2)32(3)26-16-13-21(18-23(26)29)20-9-6-5-7-10-20/h8,11-18,20H,4-7,9-10H2,1-3H3,(H,30,31)
InChIKeyCMAMVCBQUICLBV-UHFFFAOYSA-N
XLogP7.78
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(2-chloro-4-cyclohexylanilino)-2-methylanilino]pyridine-2-carboxylic acid
CID 155134133
6-[3-(2-chloro-4-cyclohexylanilino)-5-(trifluoromethyl)anilino]pyridine-2-carboxylic acid
CID 155133875
2-O-ethyl 4-O-methyl 6-cyclohexylquinoline-2,4-dicarboxylate
CID 102222265
2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-4-[2-[[6-(4-cyclohexyl-N-methylanilino)-4-methyl-3-pyridinyl]amino]-5-cyclopropyloxybenzoyl]oxy-5-cyclopropyloxybenzoic acid
CID 155134110
4-[4-cyclopropyl-2-[methyl(sulfino)amino]anilino]-5-(ethoxycarbamoyl)-2-[(6-methyl-2-pyridinyl)amino]pyridine
CID 170166824
2-[4-(4-cyclohexyl-N-methylanilino)-2-methylanilino]-N'-hydrazinyl-5-methoxybenzenecarboximidamide
CID 155133612
ethyl 6-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]pyridine-2-carboxylate
CID 59384274
ethyl 2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazole-4-carboxylate
CID 68798931
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 19349079
methyl 6-(5-carbamoyl-2-methylanilino)pyridine-2-carboxylate
CID 170511051
2-cyclobutylethyl 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 106205643
methyl 4-cycloheptyl-2-methylbenzoate
CID 135331828

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(2-chloro-4-cyclohexyl-N-methylanilino)-2-methylanilino]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[4-(2-chloro-4-cyclohexyl-N-methylanilino)-2-methylanilino]pyridine-2-carboxylate (CID 155133985) is ethyl 6-[4-(2-chloro-4-cyclohexyl-N-methylanilino)-2-methylanilino]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[4-(2-chloro-4-cyclohexyl-N-methylanilino)-2-methylanilino]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[4-(2-chloro-4-cyclohexyl-N-methylanilino)-2-methylanilino]pyridine-2-carboxylate is CCOC(=O)c1cccc(Nc2ccc(N(C)c3ccc(C4CCCCC4)cc3Cl)cc2C)n1.
What is the InChIKey of ethyl 6-[4-(2-chloro-4-cyclohexyl-N-methylanilino)-2-methylanilino]pyridine-2-carboxylate?
The InChIKey is CMAMVCBQUICLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O2/c1-4-34-28(33)25-11-8-12-27(31-25)30-24-15-14-22(17-19(24)2)32(3)26-16-13-21(18-23(26)29)20-9-6-5-7-10-20/h8,11-18,20H,4-7,9-10H2,1-3H3,(H,30,31).
What are the key properties of ethyl 6-[4-(2-chloro-4-cyclohexyl-N-methylanilino)-2-methylanilino]pyridine-2-carboxylate?
ethyl 6-[4-(2-chloro-4-cyclohexyl-N-methylanilino)-2-methylanilino]pyridine-2-carboxylate has a molecular weight of 478.04 g/mol, XLogP of 7.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(2-chloro-4-cyclohexyl-N-methylanilino)-2-methylanilino]pyridine-2-carboxylate is sourced from PubChem (CID 155133985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).