2-(4-methylanilino)-2-(3-methylimidazol-4-yl)acetic acid

C13H15N3O2 — CID 66119421

IUPAC2-(4-methylanilino)-2-(3-methylimidazol-4-yl)acetic acid
SMILESCc1ccc(NC(C(=O)O)c2cncn2C)cc1
InChIInChI=1S/C13H15N3O2/c1-9-3-5-10(6-4-9)15-12(13(17)18)11-7-14-8-16(11)2/h3-8,12,15H,1-2H3,(H,17,18)
InChIKeyMPSOENLYFOEWCR-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.97
Rot. Bonds4

About 2-(4-methylanilino)-2-(3-methylimidazol-4-yl)acetic acid

2-(4-methylanilino)-2-(3-methylimidazol-4-yl)acetic acid (PubChem CID 66119421) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-(4-methylanilino)-2-(3-methylimidazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methylanilino)-2-(3-methylimidazol-4-yl)acetic acid
PubChem CID66119421
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-(4-methylanilino)-2-(3-methylimidazol-4-yl)acetic acid
SMILESCc1ccc(NC(C(=O)O)c2cncn2C)cc1
InChIInChI=1S/C13H15N3O2/c1-9-3-5-10(6-4-9)15-12(13(17)18)11-7-14-8-16(11)2/h3-8,12,15H,1-2H3,(H,17,18)
InChIKeyMPSOENLYFOEWCR-UHFFFAOYSA-N
XLogP1.97
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dimethylphenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid
CID 24776247
(S)-2-(2-aminoethylamino)-3-(1-benzyl-1H-imidazol-4-yl)propanoic acid
CID 23730941
Bn-N(EtO2H)Gly-His-NHMe
CID 67422343
N-[(1,1-Dimethylethoxy)carbonyl]-1-(phenylmethyl)-L-histidine
CID 6993429
(2S)-2-{[(1S)-2-(1-benzyl-1H-imidazol-5-yl)-1-carboxyethyl]amino}butanoic acid
CID 24776237
(2S)-2-{[(1S)-2-(1-benzyl-1H-imidazol-5-yl)-1-carboxyethyl]amino}-3-phenylpropanoic acid
CID 24776238
(2S)-2-{[(1S)-1-carboxy-2-{1-[(4-nitrophenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid
CID 24776240
(2S)-2-{[(1S)-1-carboxy-2-{1-[(4-methylphenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid
CID 24776243
(2S)-2-{[(1S)-1-carboxy-2-{1-[(2-methylphenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid
CID 24776244
(2S)-2-{[(1S)-1-carboxy-2-{1-[(3-methylphenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid
CID 24776245
(2S)-2-{[(1S)-1-carboxy-2-{1-[(3,4-dimethylphenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid
CID 24776246
(S)-2-(2-aminoethylamino)-3-(1-phenethyl-1H-imidazol-4-yl)propanoic acid
CID 23730600

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylanilino)-2-(3-methylimidazol-4-yl)acetic acid?
The IUPAC name of 2-(4-methylanilino)-2-(3-methylimidazol-4-yl)acetic acid (CID 66119421) is 2-(4-methylanilino)-2-(3-methylimidazol-4-yl)acetic acid.
What is the SMILES notation for 2-(4-methylanilino)-2-(3-methylimidazol-4-yl)acetic acid?
The canonical SMILES for 2-(4-methylanilino)-2-(3-methylimidazol-4-yl)acetic acid is Cc1ccc(NC(C(=O)O)c2cncn2C)cc1.
What is the InChIKey of 2-(4-methylanilino)-2-(3-methylimidazol-4-yl)acetic acid?
The InChIKey is MPSOENLYFOEWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9-3-5-10(6-4-9)15-12(13(17)18)11-7-14-8-16(11)2/h3-8,12,15H,1-2H3,(H,17,18).
What are the key properties of 2-(4-methylanilino)-2-(3-methylimidazol-4-yl)acetic acid?
2-(4-methylanilino)-2-(3-methylimidazol-4-yl)acetic acid has a molecular weight of 245.28 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylanilino)-2-(3-methylimidazol-4-yl)acetic acid is sourced from PubChem (CID 66119421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).