2-(4-tert-butylphenyl)-3-(N-methylanilino)butanedioic acid

C21H25NO4 — CID 175534083

IUPAC2-(4-tert-butylphenyl)-3-(N-methylanilino)butanedioic acid
SMILESCN(c1ccccc1)C(C(=O)O)C(C(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25NO4/c1-21(2,3)15-12-10-14(11-13-15)17(19(23)24)18(20(25)26)22(4)16-8-6-5-7-9-16/h5-13,17-18H,1-4H3,(H,23,24)(H,25,26)
InChIKeyPINNAJRVOHKTAN-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.74
Rot. Bonds6

About 2-(4-tert-butylphenyl)-3-(N-methylanilino)butanedioic acid

2-(4-tert-butylphenyl)-3-(N-methylanilino)butanedioic acid (PubChem CID 175534083) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-(N-methylanilino)butanedioic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-(N-methylanilino)butanedioic acid
PubChem CID175534083
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name2-(4-tert-butylphenyl)-3-(N-methylanilino)butanedioic acid
SMILESCN(c1ccccc1)C(C(=O)O)C(C(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25NO4/c1-21(2,3)15-12-10-14(11-13-15)17(19(23)24)18(20(25)26)22(4)16-8-6-5-7-9-16/h5-13,17-18H,1-4H3,(H,23,24)(H,25,26)
InChIKeyPINNAJRVOHKTAN-UHFFFAOYSA-N
XLogP3.74
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione
CID 102447395
2-(4-tert-butylphenyl)-2-hydroxyacetic acid
CID 20532744
2-(4-tert-butylphenyl)-3-[3-(dimethylamino)phenyl]propanoic acid
CID 82141169
magnesium;2-(4-tert-butylphenyl)propanedioic acid;hydride
CID 174967969
4-tert-butyl-N'-methyl-N'-phenylbenzohydrazide
CID 9479496
N,4-ditert-butyl-N-phenylaniline
CID 91172141
(4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone
CID 139493170
2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 42609009
2-(4-tert-butylphenyl)-2-[carboxymethyl(methyl)amino]acetic acid
CID 84749156
4-tert-butyl-N,N-diphenylaniline
CID 11312667
2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 82141249
4-tert-butyl-N-[2-(dimethylamino)-2-phenylethyl]benzamide
CID 45001444

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-(N-methylanilino)butanedioic acid?
The IUPAC name of 2-(4-tert-butylphenyl)-3-(N-methylanilino)butanedioic acid (CID 175534083) is 2-(4-tert-butylphenyl)-3-(N-methylanilino)butanedioic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-(N-methylanilino)butanedioic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-(N-methylanilino)butanedioic acid is CN(c1ccccc1)C(C(=O)O)C(C(=O)O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-(N-methylanilino)butanedioic acid?
The InChIKey is PINNAJRVOHKTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(2,3)15-12-10-14(11-13-15)17(19(23)24)18(20(25)26)22(4)16-8-6-5-7-9-16/h5-13,17-18H,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 2-(4-tert-butylphenyl)-3-(N-methylanilino)butanedioic acid?
2-(4-tert-butylphenyl)-3-(N-methylanilino)butanedioic acid has a molecular weight of 355.43 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-(N-methylanilino)butanedioic acid is sourced from PubChem (CID 175534083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).