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

C23H27N3O9 — CID 67910793

IUPACbis(but-2-enedioic acid);N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide
SMILESCc1cccc(C)c1NC(=O)CCCn1ccnc1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H19N3O.2C4H4O4/c1-12-5-3-6-13(2)15(12)17-14(19)7-4-9-18-10-8-16-11-18;2*5-3(6)1-2-4(7)8/h3,5-6,8,10-11H,4,7,9H2,1-2H3,(H,17,19);2*1-2H,(H,5,6)(H,7,8)
InChIKeyDFYMWEVTUNOPJO-UHFFFAOYSA-N
MW489.48 g/mol
LogP2.34
Rot. Bonds9

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

bis(but-2-enedioic acid);N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide (PubChem CID 67910793) has the molecular formula C23H27N3O9 and a molecular weight of 489.48 g/mol. Its IUPAC name is bis(but-2-enedioic acid);N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide.

Molecular Properties

Compound Namebis(but-2-enedioic acid);N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide
PubChem CID67910793
Molecular FormulaC23H27N3O9
Molecular Weight489.48 g/mol
Exact Mass489.17
IUPAC Namebis(but-2-enedioic acid);N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide
SMILESCc1cccc(C)c1NC(=O)CCCn1ccnc1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H19N3O.2C4H4O4/c1-12-5-3-6-13(2)15(12)17-14(19)7-4-9-18-10-8-16-11-18;2*5-3(6)1-2-4(7)8/h3,5-6,8,10-11H,4,7,9H2,1-2H3,(H,17,19);2*1-2H,(H,5,6)(H,7,8)
InChIKeyDFYMWEVTUNOPJO-UHFFFAOYSA-N
XLogP2.34
TPSA196.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide
CID 131715267
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 bis(but-2-enedioic acid);N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide?
The IUPAC name of bis(but-2-enedioic acid);N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide (CID 67910793) is bis(but-2-enedioic acid);N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide.
What is the SMILES notation for bis(but-2-enedioic acid);N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide?
The canonical SMILES for bis(but-2-enedioic acid);N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide is Cc1cccc(C)c1NC(=O)CCCn1ccnc1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of bis(but-2-enedioic acid);N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide?
The InChIKey is DFYMWEVTUNOPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O.2C4H4O4/c1-12-5-3-6-13(2)15(12)17-14(19)7-4-9-18-10-8-16-11-18;2*5-3(6)1-2-4(7)8/h3,5-6,8,10-11H,4,7,9H2,1-2H3,(H,17,19);2*1-2H,(H,5,6)(H,7,8).
What are the key properties of bis(but-2-enedioic acid);N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide?
bis(but-2-enedioic acid);N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide has a molecular weight of 489.48 g/mol, XLogP of 2.34, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-enedioic acid);N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide is sourced from PubChem (CID 67910793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).