N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide

C17H16N2O4 — CID 22299162

IUPACN-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(=O)CNc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H16N2O4/c1-11(20)9-18-13-3-5-14(6-4-13)19-17(21)12-2-7-15-16(8-12)23-10-22-15/h2-8,18H,9-10H2,1H3,(H,19,21)
InChIKeyFPSCCTLNHFGDBT-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.67
Rot. Bonds5

About N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 22299162) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID22299162
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC NameN-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(=O)CNc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H16N2O4/c1-11(20)9-18-13-3-5-14(6-4-13)19-17(21)12-2-7-15-16(8-12)23-10-22-15/h2-8,18H,9-10H2,1H3,(H,19,21)
InChIKeyFPSCCTLNHFGDBT-UHFFFAOYSA-N
XLogP2.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(4-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112982174
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 24699163
N-[4-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112982029
N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 110793125
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-[4-(furan-2-ylmethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112981821
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 27258854
N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26537277
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
N-[4-(2H-tetrazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 110743272
N-[2-[(4-acetamidophenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18154162

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide (CID 22299162) is N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide is CC(=O)CNc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is FPSCCTLNHFGDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-11(20)9-18-13-3-5-14(6-4-13)19-17(21)12-2-7-15-16(8-12)23-10-22-15/h2-8,18H,9-10H2,1H3,(H,19,21).
What are the key properties of N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 312.33 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 22299162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).