(Z)-2,3-dimethyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-oxobut-2-enoic acid

C12H17N3O3 — CID 63270410

IUPAC(Z)-2,3-dimethyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)N(C)Cc1nccn1C
InChIInChI=1S/C12H17N3O3/c1-8(9(2)12(17)18)11(16)15(4)7-10-13-5-6-14(10)3/h5-6H,7H2,1-4H3,(H,17,18)/b9-8-
InChIKeyMKQGTXVVRIICLW-HJWRWDBZSA-N
MW251.29 g/mol
LogP0.80
Rot. Bonds4

About (Z)-2,3-dimethyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-oxobut-2-enoic acid

(Z)-2,3-dimethyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-oxobut-2-enoic acid (PubChem CID 63270410) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (Z)-2,3-dimethyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2,3-dimethyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-oxobut-2-enoic acid
PubChem CID63270410
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(Z)-2,3-dimethyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)N(C)Cc1nccn1C
InChIInChI=1S/C12H17N3O3/c1-8(9(2)12(17)18)11(16)15(4)7-10-13-5-6-14(10)3/h5-6H,7H2,1-4H3,(H,17,18)/b9-8-
InChIKeyMKQGTXVVRIICLW-HJWRWDBZSA-N
XLogP0.80
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2,3-dimethyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 107904600
2-amino-3,3,3-trifluoro-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 79805245
5-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]thiophene-2-carboxylic acid
CID 60721954
(2S)-1-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 63027065
4-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid
CID 63026911
3-hydroxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid
CID 55144045
3-hydroxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 63026905
2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid
CID 104601433
3-[cyclopropyl-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid
CID 63025549
3-(3,4-dichlorophenyl)-1-methyl-1-[(1-methylimidazol-2-yl)methyl]urea
CID 71902046
2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 138994049
(2R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]pentanoic acid
CID 78923453

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dimethyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2,3-dimethyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-oxobut-2-enoic acid (CID 63270410) is (Z)-2,3-dimethyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2,3-dimethyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2,3-dimethyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)N(C)Cc1nccn1C.
What is the InChIKey of (Z)-2,3-dimethyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is MKQGTXVVRIICLW-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(9(2)12(17)18)11(16)15(4)7-10-13-5-6-14(10)3/h5-6H,7H2,1-4H3,(H,17,18)/b9-8-.
What are the key properties of (Z)-2,3-dimethyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-oxobut-2-enoic acid?
(Z)-2,3-dimethyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dimethyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 63270410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).