N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanobenzoyl)amino]benzamide

C23H17N3O4 — CID 8873816

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanobenzoyl)amino]benzamide
SMILESN#Cc1cccc(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H17N3O4/c24-12-15-4-3-5-17(10-15)22(27)26-19-7-2-1-6-18(19)23(28)25-13-16-8-9-20-21(11-16)30-14-29-20/h1-11H,13-14H2,(H,25,28)(H,26,27)
InChIKeyVCGROTIASHYPPW-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.47
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanobenzoyl)amino]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanobenzoyl)amino]benzamide (PubChem CID 8873816) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanobenzoyl)amino]benzamide
PubChem CID8873816
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanobenzoyl)amino]benzamide
SMILESN#Cc1cccc(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H17N3O4/c24-12-15-4-3-5-17(10-15)22(27)26-19-7-2-1-6-18(19)23(28)25-13-16-8-9-20-21(11-16)30-14-29-20/h1-11H,13-14H2,(H,25,28)(H,26,27)
InChIKeyVCGROTIASHYPPW-UHFFFAOYSA-N
XLogP3.47
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylbenzoyl)amino]benzamide
CID 8873849
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylbenzoyl)amino]benzamide
CID 8873844
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(1,3-benzodioxol-5-yl)prop-2-ynoylamino]benzamide
CID 71849757
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-6-methylpyridine-3-carboxamide
CID 17491605
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2-(trifluoromethyl)benzamide
CID 2456782
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]amino]benzamide
CID 55446764
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 18077783
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20955024
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 19701915
2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 119680351
N-[2-(propylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 6457856

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanobenzoyl)amino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanobenzoyl)amino]benzamide (CID 8873816) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanobenzoyl)amino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanobenzoyl)amino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanobenzoyl)amino]benzamide is N#Cc1cccc(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanobenzoyl)amino]benzamide?
The InChIKey is VCGROTIASHYPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4/c24-12-15-4-3-5-17(10-15)22(27)26-19-7-2-1-6-18(19)23(28)25-13-16-8-9-20-21(11-16)30-14-29-20/h1-11H,13-14H2,(H,25,28)(H,26,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanobenzoyl)amino]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanobenzoyl)amino]benzamide has a molecular weight of 399.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanobenzoyl)amino]benzamide is sourced from PubChem (CID 8873816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).