N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide

C18H17ClN2O3 — CID 5425784

IUPACN-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(CC(=O)N/N=C\c2cc3c(cc2Cl)OCO3)cc1C
InChIInChI=1S/C18H17ClN2O3/c1-11-3-4-13(5-12(11)2)6-18(22)21-20-9-14-7-16-17(8-15(14)19)24-10-23-16/h3-5,7-9H,6,10H2,1-2H3,(H,21,22)/b20-9-
InChIKeyGWOWZVZTZZYEMC-UKWGHVSLSA-N
MW344.80 g/mol
LogP3.38
Rot. Bonds4

About N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide

N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide (PubChem CID 5425784) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
PubChem CID5425784
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC NameN-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(CC(=O)N/N=C\c2cc3c(cc2Cl)OCO3)cc1C
InChIInChI=1S/C18H17ClN2O3/c1-11-3-4-13(5-12(11)2)6-18(22)21-20-9-14-7-16-17(8-15(14)19)24-10-23-16/h3-5,7-9H,6,10H2,1-2H3,(H,21,22)/b20-9-
InChIKeyGWOWZVZTZZYEMC-UKWGHVSLSA-N
XLogP3.38
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.38
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-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
CID 5332602
N-(6-chloro-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)acetamide
CID 18103899
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
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-ethylpyridine-2-carboxamide
CID 833743
2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6058613
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 39876586
3,4-dichloro-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 1001986
(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-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4149416

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide?
The IUPAC name of N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide (CID 5425784) is N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide is Cc1ccc(CC(=O)N/N=C\c2cc3c(cc2Cl)OCO3)cc1C.
What is the InChIKey of N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide?
The InChIKey is GWOWZVZTZZYEMC-UKWGHVSLSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-11-3-4-13(5-12(11)2)6-18(22)21-20-9-14-7-16-17(8-15(14)19)24-10-23-16/h3-5,7-9H,6,10H2,1-2H3,(H,21,22)/b20-9-.
What are the key properties of N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide?
N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide has a molecular weight of 344.80 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 5425784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).