N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide

C17H16N2O4 — CID 647324

IUPACN-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H16N2O4/c1-2-16(20)18-12-4-3-5-13(9-12)19-17(21)11-6-7-14-15(8-11)23-10-22-14/h3-9H,2,10H2,1H3,(H,18,20)(H,19,21)
InChIKeyKAVWXKRMUHQABG-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.02
Rot. Bonds4

About N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 647324) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID647324
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC NameN-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H16N2O4/c1-2-16(20)18-12-4-3-5-13(9-12)19-17(21)11-6-7-14-15(8-11)23-10-22-14/h3-9H,2,10H2,1H3,(H,18,20)(H,19,21)
InChIKeyKAVWXKRMUHQABG-UHFFFAOYSA-N
XLogP3.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 969062
N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-2-ethylpyrazole-3-carboxamide
CID 4776537
N-[3-[[(2S)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 97067674
N-[3-[(2-hydroxy-4-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 38496033
N-[3-[[(2R)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 97067675
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-[3-(3-chlorophenyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 141145423
N-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26578694
N-[3-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42764774
N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 34979188
N-naphthalen-2-yl-1,3-benzodioxole-5-carboxamide
CID 959403
N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 110793125

Frequently Asked Questions

What is the IUPAC name of N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide (CID 647324) is N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide is CCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KAVWXKRMUHQABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-2-16(20)18-12-4-3-5-13(9-12)19-17(21)11-6-7-14-15(8-11)23-10-22-14/h3-9H,2,10H2,1H3,(H,18,20)(H,19,21).
What are the key properties of N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 312.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 647324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).