(E)-but-2-enedioic acid;N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide

C19H23N3O5 — CID 131715267

IUPAC(E)-but-2-enedioic acid;N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide
SMILESCc1cccc(C)c1NC(=O)CCCn1ccnc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H19N3O.C4H4O4/c1-12-5-3-6-13(2)15(12)17-14(19)7-4-9-18-10-8-16-11-18;5-3(6)1-2-4(7)8/h3,5-6,8,10-11H,4,7,9H2,1-2H3,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXONAWCDOFVCODG-WLHGVMLRSA-N
MW373.41 g/mol
LogP2.63
Rot. Bonds7

About (E)-but-2-enedioic acid;N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide

(E)-but-2-enedioic acid;N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide (PubChem CID 131715267) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide
PubChem CID131715267
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name(E)-but-2-enedioic acid;N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide
SMILESCc1cccc(C)c1NC(=O)CCCn1ccnc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H19N3O.C4H4O4/c1-12-5-3-6-13(2)15(12)17-14(19)7-4-9-18-10-8-16-11-18;5-3(6)1-2-4(7)8/h3,5-6,8,10-11H,4,7,9H2,1-2H3,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXONAWCDOFVCODG-WLHGVMLRSA-N
XLogP2.63
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(but-2-enedioic acid);N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide
CID 67910793
N-(2,3-dimethylphenyl)-3-imidazol-1-ylpropanamide
CID 46339273
3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid
CID 76907421
9-imidazol-1-yl-N-methylnonanamide
CID 12803322
N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzamide
CID 3274730
2-(4-imidazol-1-ylbutylcarbamoylamino)-N-(2,4,6-trimethylphenyl)acetamide
CID 55924710
N'-(2,3-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)oxamide
CID 3145465
(2E,4E)-8-imidazol-1-ylocta-2,4-dienoic acid
CID 12870484
2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
CID 44784956
6-(3-imidazol-1-ylpropanoylamino)pyridine-2-carboxylic acid
CID 63643768
4-imidazol-1-yl-N-(1H-pyrazol-4-yl)butanamide
CID 166195192
3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid
CID 17052939

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide?
The IUPAC name of (E)-but-2-enedioic acid;N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide (CID 131715267) is (E)-but-2-enedioic acid;N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide is Cc1cccc(C)c1NC(=O)CCCn1ccnc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide?
The InChIKey is XONAWCDOFVCODG-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H19N3O.C4H4O4/c1-12-5-3-6-13(2)15(12)17-14(19)7-4-9-18-10-8-16-11-18;5-3(6)1-2-4(7)8/h3,5-6,8,10-11H,4,7,9H2,1-2H3,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide?
(E)-but-2-enedioic acid;N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide has a molecular weight of 373.41 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide is sourced from PubChem (CID 131715267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).