N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]benzamide;formic acid

C24H29N3O6 — CID 172896691

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]benzamide;formic acid
SMILESCc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1NC(=O)CC1CCN(C)C1.O=CO
InChIInChI=1S/C23H27N3O4.CH2O2/c1-15-3-5-18(11-19(15)25-22(27)10-17-7-8-26(2)13-17)23(28)24-12-16-4-6-20-21(9-16)30-14-29-20;2-1-3/h3-6,9,11,17H,7-8,10,12-14H2,1-2H3,(H,24,28)(H,25,27);1H,(H,2,3)
InChIKeyJBRRJHZVWMFGFH-UHFFFAOYSA-N
MW455.51 g/mol
LogP2.63
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]benzamide;formic acid

N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]benzamide;formic acid (PubChem CID 172896691) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]benzamide;formic acid.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]benzamide;formic acid
PubChem CID172896691
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]benzamide;formic acid
SMILESCc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1NC(=O)CC1CCN(C)C1.O=CO
InChIInChI=1S/C23H27N3O4.CH2O2/c1-15-3-5-18(11-19(15)25-22(27)10-17-7-8-26(2)13-17)23(28)24-12-16-4-6-20-21(9-16)30-14-29-20;2-1-3/h3-6,9,11,17H,7-8,10,12-14H2,1-2H3,(H,24,28)(H,25,27);1H,(H,2,3)
InChIKeyJBRRJHZVWMFGFH-UHFFFAOYSA-N
XLogP2.63
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 92684898
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(1,3-benzodioxol-5-yl)-4-methyl-3-[3-(2-methylimidazol-1-yl)propanoylamino]benzamide;formic acid
CID 172897322
N-[5-(1H-indol-6-ylmethylcarbamoyl)-2-methylphenyl]-1-methylpiperidine-3-carboxamide
CID 172665416
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222598
N-(2,4-dimethylphenyl)-2-(1-methylpyrrolidin-3-yl)acetamide
CID 110857203
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide
CID 45272985
N-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51083402

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]benzamide;formic acid?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]benzamide;formic acid (CID 172896691) is N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]benzamide;formic acid.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]benzamide;formic acid?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]benzamide;formic acid is Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1NC(=O)CC1CCN(C)C1.O=CO.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]benzamide;formic acid?
The InChIKey is JBRRJHZVWMFGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4.CH2O2/c1-15-3-5-18(11-19(15)25-22(27)10-17-7-8-26(2)13-17)23(28)24-12-16-4-6-20-21(9-16)30-14-29-20;2-1-3/h3-6,9,11,17H,7-8,10,12-14H2,1-2H3,(H,24,28)(H,25,27);1H,(H,2,3).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]benzamide;formic acid?
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]benzamide;formic acid has a molecular weight of 455.51 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[[2-(1-methylpyrrolidin-3-yl)acetyl]amino]benzamide;formic acid is sourced from PubChem (CID 172896691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).