3-[[6-(4-cyclohexyl-N-methylanilino)-3-pyridinyl]amino]benzoic acid

C25H27N3O2 — CID 155133837

IUPAC3-[[6-(4-cyclohexyl-N-methylanilino)-3-pyridinyl]amino]benzoic acid
SMILESCN(c1ccc(C2CCCCC2)cc1)c1ccc(Nc2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C25H27N3O2/c1-28(23-13-10-19(11-14-23)18-6-3-2-4-7-18)24-15-12-22(17-26-24)27-21-9-5-8-20(16-21)25(29)30/h5,8-18,27H,2-4,6-7H2,1H3,(H,29,30)
InChIKeyNTGMNSYUTYREEO-UHFFFAOYSA-N
MW401.51 g/mol
LogP6.34
Rot. Bonds6

About 3-[[6-(4-cyclohexyl-N-methylanilino)-3-pyridinyl]amino]benzoic acid

3-[[6-(4-cyclohexyl-N-methylanilino)-3-pyridinyl]amino]benzoic acid (PubChem CID 155133837) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[[6-(4-cyclohexyl-N-methylanilino)-3-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-(4-cyclohexyl-N-methylanilino)-3-pyridinyl]amino]benzoic acid
PubChem CID155133837
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name3-[[6-(4-cyclohexyl-N-methylanilino)-3-pyridinyl]amino]benzoic acid
SMILESCN(c1ccc(C2CCCCC2)cc1)c1ccc(Nc2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C25H27N3O2/c1-28(23-13-10-19(11-14-23)18-6-3-2-4-7-18)24-15-12-22(17-26-24)27-21-9-5-8-20(16-21)25(29)30/h5,8-18,27H,2-4,6-7H2,1H3,(H,29,30)
InChIKeyNTGMNSYUTYREEO-UHFFFAOYSA-N
XLogP6.34
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[6-(4-cyclohexyl-N-methylanilino)-3-pyridinyl]amino]benzoic acid with MolForge

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Related Compounds

methyl 3-(4-cyclohexylanilino)benzoate
CID 139962922
3-[[4-(4-cyclohexylanilino)benzoyl]amino]benzoic acid
CID 155133623
3-[(6-cyano-3-pyridinyl)amino]benzoic acid
CID 113320464
3-(4-cyclohexylphenoxy)benzoic acid
CID 15225599
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
5-(3-acetylanilino)-N-cyclohexylpyridine-2-carboxamide
CID 109183026
6-(N-methylanilino)pyridine-3-carboxylic acid
CID 16778360
3-[[4-[5-(4-cyclohexylphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methylamino]benzoic acid
CID 91158594
N-(4-cyclohexylphenyl)-3-fluoroaniline
CID 166048926
3-[cycloheptyl(methyl)amino]benzoic acid
CID 102822720
N-(4-cyclohexylphenyl)benzamide
CID 10333838
4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 22311090

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-cyclohexyl-N-methylanilino)-3-pyridinyl]amino]benzoic acid?
The IUPAC name of 3-[[6-(4-cyclohexyl-N-methylanilino)-3-pyridinyl]amino]benzoic acid (CID 155133837) is 3-[[6-(4-cyclohexyl-N-methylanilino)-3-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-(4-cyclohexyl-N-methylanilino)-3-pyridinyl]amino]benzoic acid?
The canonical SMILES for 3-[[6-(4-cyclohexyl-N-methylanilino)-3-pyridinyl]amino]benzoic acid is CN(c1ccc(C2CCCCC2)cc1)c1ccc(Nc2cccc(C(=O)O)c2)cn1.
What is the InChIKey of 3-[[6-(4-cyclohexyl-N-methylanilino)-3-pyridinyl]amino]benzoic acid?
The InChIKey is NTGMNSYUTYREEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-28(23-13-10-19(11-14-23)18-6-3-2-4-7-18)24-15-12-22(17-26-24)27-21-9-5-8-20(16-21)25(29)30/h5,8-18,27H,2-4,6-7H2,1H3,(H,29,30).
What are the key properties of 3-[[6-(4-cyclohexyl-N-methylanilino)-3-pyridinyl]amino]benzoic acid?
3-[[6-(4-cyclohexyl-N-methylanilino)-3-pyridinyl]amino]benzoic acid has a molecular weight of 401.51 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-cyclohexyl-N-methylanilino)-3-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 155133837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).