N-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide

C16H13NO4 — CID 43162298

IUPACN-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide
SMILESCN(C=O)c1ccc(C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H13NO4/c1-17(9-18)13-5-2-11(3-6-13)16(19)12-4-7-14-15(8-12)21-10-20-14/h2-9H,10H2,1H3
InChIKeyAGDMTPYPZBTOLM-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.24
Rot. Bonds4

About N-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide

N-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide (PubChem CID 43162298) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide
PubChem CID43162298
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC NameN-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide
SMILESCN(C=O)c1ccc(C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H13NO4/c1-17(9-18)13-5-2-11(3-6-13)16(19)12-4-7-14-15(8-12)21-10-20-14/h2-9H,10H2,1H3
InChIKeyAGDMTPYPZBTOLM-UHFFFAOYSA-N
XLogP2.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone
CID 146006397
N-(1,3-benzodioxol-5-yl)-N-methylformamide
CID 10261671
N-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)phenyl]-N-methylformamide
CID 62199751
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774
1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone
CID 116917301
1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methanone
CID 43338385
N-(4-aminophenyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 28894383
N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 10331338
1,3-benzodioxol-5-yl(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43338483
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
CID 59303845
CID 59303845

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide?
The IUPAC name of N-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide (CID 43162298) is N-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide.
What is the SMILES notation for N-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide?
The canonical SMILES for N-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide is CN(C=O)c1ccc(C(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide?
The InChIKey is AGDMTPYPZBTOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-17(9-18)13-5-2-11(3-6-13)16(19)12-4-7-14-15(8-12)21-10-20-14/h2-9H,10H2,1H3.
What are the key properties of N-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide?
N-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide has a molecular weight of 283.28 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide is sourced from PubChem (CID 43162298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).