N-(4-chlorophenyl)-N-(ethylideneamino)-1,3-benzodioxole-5-carboxamide

C16H13ClN2O3 — CID 154255142

IUPACN-(4-chlorophenyl)-N-(ethylideneamino)-1,3-benzodioxole-5-carboxamide
SMILESCC=NN(C(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O3/c1-2-18-19(13-6-4-12(17)5-7-13)16(20)11-3-8-14-15(9-11)22-10-21-14/h2-9H,10H2,1H3
InChIKeyHNGWOMDDMGBWCV-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.72
Rot. Bonds3

About N-(4-chlorophenyl)-N-(ethylideneamino)-1,3-benzodioxole-5-carboxamide

N-(4-chlorophenyl)-N-(ethylideneamino)-1,3-benzodioxole-5-carboxamide (PubChem CID 154255142) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-(ethylideneamino)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-(ethylideneamino)-1,3-benzodioxole-5-carboxamide
PubChem CID154255142
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC NameN-(4-chlorophenyl)-N-(ethylideneamino)-1,3-benzodioxole-5-carboxamide
SMILESCC=NN(C(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O3/c1-2-18-19(13-6-4-12(17)5-7-13)16(20)11-3-8-14-15(9-11)22-10-21-14/h2-9H,10H2,1H3
InChIKeyHNGWOMDDMGBWCV-UHFFFAOYSA-N
XLogP3.72
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 10331338
1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone
CID 146006397
N-(4-aminophenyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 28894383
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 6485272
N-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide
CID 43162298
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 126068137
4-[3-[N-(1,3-benzodioxole-5-carbonyl)-4-chloroanilino]propoxy]benzoic acid
CID 14882837
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
CID 11052984
5-chloro-1,3-benzodioxole;propanoic acid
CID 67761834

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-(ethylideneamino)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-N-(ethylideneamino)-1,3-benzodioxole-5-carboxamide (CID 154255142) is N-(4-chlorophenyl)-N-(ethylideneamino)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-(ethylideneamino)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-N-(ethylideneamino)-1,3-benzodioxole-5-carboxamide is CC=NN(C(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-N-(ethylideneamino)-1,3-benzodioxole-5-carboxamide?
The InChIKey is HNGWOMDDMGBWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-2-18-19(13-6-4-12(17)5-7-13)16(20)11-3-8-14-15(9-11)22-10-21-14/h2-9H,10H2,1H3.
What are the key properties of N-(4-chlorophenyl)-N-(ethylideneamino)-1,3-benzodioxole-5-carboxamide?
N-(4-chlorophenyl)-N-(ethylideneamino)-1,3-benzodioxole-5-carboxamide has a molecular weight of 316.74 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-(ethylideneamino)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 154255142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).