4-(3,5-dicyclopropyl-N-methylanilino)-2-methylbenzoic acid

C21H23NO2 — CID 156776205

IUPAC4-(3,5-dicyclopropyl-N-methylanilino)-2-methylbenzoic acid
SMILESCc1cc(N(C)c2cc(C3CC3)cc(C3CC3)c2)ccc1C(=O)O
InChIInChI=1S/C21H23NO2/c1-13-9-18(7-8-20(13)21(23)24)22(2)19-11-16(14-3-4-14)10-17(12-19)15-5-6-15/h7-12,14-15H,3-6H2,1-2H3,(H,23,24)
InChIKeyVQFGMZOTWMBDGW-UHFFFAOYSA-N
MW321.42 g/mol
LogP5.22
Rot. Bonds5

About 4-(3,5-dicyclopropyl-N-methylanilino)-2-methylbenzoic acid

4-(3,5-dicyclopropyl-N-methylanilino)-2-methylbenzoic acid (PubChem CID 156776205) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-(3,5-dicyclopropyl-N-methylanilino)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(3,5-dicyclopropyl-N-methylanilino)-2-methylbenzoic acid
PubChem CID156776205
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name4-(3,5-dicyclopropyl-N-methylanilino)-2-methylbenzoic acid
SMILESCc1cc(N(C)c2cc(C3CC3)cc(C3CC3)c2)ccc1C(=O)O
InChIInChI=1S/C21H23NO2/c1-13-9-18(7-8-20(13)21(23)24)22(2)19-11-16(14-3-4-14)10-17(12-19)15-5-6-15/h7-12,14-15H,3-6H2,1-2H3,(H,23,24)
InChIKeyVQFGMZOTWMBDGW-UHFFFAOYSA-N
XLogP5.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-(N-methylanilino)benzoic acid
CID 62136290
methyl 4-(3,5-dicyclopropyl-N-methylanilino)-2-fluorobenzoate
CID 156776239
4-[2-methoxyethyl(methyl)amino]-2-methylbenzoic acid
CID 62135793
4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid
CID 156776193
4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid
CID 55038670
4-[cyclopropylmethyl(ethyl)amino]-2-methylbenzoic acid
CID 63954988
4-[cyclopropylmethyl(propyl)amino]-2-methylbenzoic acid
CID 62134263
4-[ethyl(piperidin-4-yl)amino]-2-methylbenzoic acid
CID 113400006
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid
CID 81056950
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid
CID 113400011
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid
CID 79850557

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dicyclopropyl-N-methylanilino)-2-methylbenzoic acid?
The IUPAC name of 4-(3,5-dicyclopropyl-N-methylanilino)-2-methylbenzoic acid (CID 156776205) is 4-(3,5-dicyclopropyl-N-methylanilino)-2-methylbenzoic acid.
What is the SMILES notation for 4-(3,5-dicyclopropyl-N-methylanilino)-2-methylbenzoic acid?
The canonical SMILES for 4-(3,5-dicyclopropyl-N-methylanilino)-2-methylbenzoic acid is Cc1cc(N(C)c2cc(C3CC3)cc(C3CC3)c2)ccc1C(=O)O.
What is the InChIKey of 4-(3,5-dicyclopropyl-N-methylanilino)-2-methylbenzoic acid?
The InChIKey is VQFGMZOTWMBDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-13-9-18(7-8-20(13)21(23)24)22(2)19-11-16(14-3-4-14)10-17(12-19)15-5-6-15/h7-12,14-15H,3-6H2,1-2H3,(H,23,24).
What are the key properties of 4-(3,5-dicyclopropyl-N-methylanilino)-2-methylbenzoic acid?
4-(3,5-dicyclopropyl-N-methylanilino)-2-methylbenzoic acid has a molecular weight of 321.42 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dicyclopropyl-N-methylanilino)-2-methylbenzoic acid is sourced from PubChem (CID 156776205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).