N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide

C16H13ClN2O3 — CID 5332602

IUPACN-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)N/N=C/c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C16H13ClN2O3/c17-13-8-15-14(21-10-22-15)7-12(13)9-18-19-16(20)6-11-4-2-1-3-5-11/h1-5,7-9H,6,10H2,(H,19,20)/b18-9+
InChIKeyCJYFYOUPBJEKOR-GIJQJNRQSA-N
MW316.74 g/mol
LogP2.76
Rot. Bonds4

About N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide

N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide (PubChem CID 5332602) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
PubChem CID5332602
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC NameN-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)N/N=C/c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C16H13ClN2O3/c17-13-8-15-14(21-10-22-15)7-12(13)9-18-19-16(20)6-11-4-2-1-3-5-11/h1-5,7-9H,6,10H2,(H,19,20)/b18-9+
InChIKeyCJYFYOUPBJEKOR-GIJQJNRQSA-N
XLogP2.76
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.76
H-Bond Donors ≤ 51
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

2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126055349
N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 5425784
(2S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 831213
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 4589689
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 1272919
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 905701
(1R)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 5456388
3,4-dichloro-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 1001986
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 4506829
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide
CID 73253796
2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 886561
2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6058613

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide?
The IUPAC name of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide (CID 5332602) is N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide.
What is the SMILES notation for N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide?
The canonical SMILES for N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide is O=C(Cc1ccccc1)N/N=C/c1cc2c(cc1Cl)OCO2.
What is the InChIKey of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide?
The InChIKey is CJYFYOUPBJEKOR-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c17-13-8-15-14(21-10-22-15)7-12(13)9-18-19-16(20)6-11-4-2-1-3-5-11/h1-5,7-9H,6,10H2,(H,19,20)/b18-9+.
What are the key properties of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide?
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide has a molecular weight of 316.74 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide is sourced from PubChem (CID 5332602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).