N-(1,3-benzodioxol-5-yl)-4-methyl-3-[3-(2-methylimidazol-1-yl)propanoylamino]benzamide;formic acid

C23H24N4O6 — CID 172897322

IUPACN-(1,3-benzodioxol-5-yl)-4-methyl-3-[3-(2-methylimidazol-1-yl)propanoylamino]benzamide;formic acid
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1NC(=O)CCn1ccnc1C.O=CO
InChIInChI=1S/C22H22N4O4.CH2O2/c1-14-3-4-16(22(28)24-17-5-6-19-20(12-17)30-13-29-19)11-18(14)25-21(27)7-9-26-10-8-23-15(26)2;2-1-3/h3-6,8,10-12H,7,9,13H2,1-2H3,(H,24,28)(H,25,27);1H,(H,2,3)
InChIKeyDDOYHEKZQMNDOS-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.21
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-4-methyl-3-[3-(2-methylimidazol-1-yl)propanoylamino]benzamide;formic acid

N-(1,3-benzodioxol-5-yl)-4-methyl-3-[3-(2-methylimidazol-1-yl)propanoylamino]benzamide;formic acid (PubChem CID 172897322) has the molecular formula C23H24N4O6 and a molecular weight of 452.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-methyl-3-[3-(2-methylimidazol-1-yl)propanoylamino]benzamide;formic acid.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-methyl-3-[3-(2-methylimidazol-1-yl)propanoylamino]benzamide;formic acid
PubChem CID172897322
Molecular FormulaC23H24N4O6
Molecular Weight452.47 g/mol
Exact Mass452.17
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-methyl-3-[3-(2-methylimidazol-1-yl)propanoylamino]benzamide;formic acid
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1NC(=O)CCn1ccnc1C.O=CO
InChIInChI=1S/C22H22N4O4.CH2O2/c1-14-3-4-16(22(28)24-17-5-6-19-20(12-17)30-13-29-19)11-18(14)25-21(27)7-9-26-10-8-23-15(26)2;2-1-3/h3-6,8,10-12H,7,9,13H2,1-2H3,(H,24,28)(H,25,27);1H,(H,2,3)
InChIKeyDDOYHEKZQMNDOS-UHFFFAOYSA-N
XLogP3.21
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 42289035
3-[2-(1,3-benzodioxol-5-yl)imidazol-1-yl]-N-(2-ethylphenyl)propanamide
CID 70749578
N-(5-carbamoyl-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 23992808
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]benzamide;formic acid
CID 172896691
N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethylanilino)pyridine-3-carboxamide
CID 109162602
N-(3,4-dimethylphenyl)-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 43919290
N-(1,3-benzodioxol-5-yl)-6-(5-chloro-2-methylanilino)pyridine-3-carboxamide
CID 109163587
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-dimethylphenyl)pyridine-4-carboxamide
CID 109171451
N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 39185578
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266736
N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
CID 109035569
N-(1,3-benzodioxol-5-yl)-2-methylpyrazole-3-carboxamide
CID 6470985

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-methyl-3-[3-(2-methylimidazol-1-yl)propanoylamino]benzamide;formic acid?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-methyl-3-[3-(2-methylimidazol-1-yl)propanoylamino]benzamide;formic acid (CID 172897322) is N-(1,3-benzodioxol-5-yl)-4-methyl-3-[3-(2-methylimidazol-1-yl)propanoylamino]benzamide;formic acid.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-methyl-3-[3-(2-methylimidazol-1-yl)propanoylamino]benzamide;formic acid?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-methyl-3-[3-(2-methylimidazol-1-yl)propanoylamino]benzamide;formic acid is Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1NC(=O)CCn1ccnc1C.O=CO.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-methyl-3-[3-(2-methylimidazol-1-yl)propanoylamino]benzamide;formic acid?
The InChIKey is DDOYHEKZQMNDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4.CH2O2/c1-14-3-4-16(22(28)24-17-5-6-19-20(12-17)30-13-29-19)11-18(14)25-21(27)7-9-26-10-8-23-15(26)2;2-1-3/h3-6,8,10-12H,7,9,13H2,1-2H3,(H,24,28)(H,25,27);1H,(H,2,3).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-methyl-3-[3-(2-methylimidazol-1-yl)propanoylamino]benzamide;formic acid?
N-(1,3-benzodioxol-5-yl)-4-methyl-3-[3-(2-methylimidazol-1-yl)propanoylamino]benzamide;formic acid has a molecular weight of 452.47 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-methyl-3-[3-(2-methylimidazol-1-yl)propanoylamino]benzamide;formic acid is sourced from PubChem (CID 172897322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).