2-(1,3-benzodioxol-5-yl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide

C23H19ClN2O4 — CID 126273733

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)N/N=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H19ClN2O4/c24-19-7-4-16(5-8-19)14-28-20-3-1-2-18(10-20)13-25-26-23(27)12-17-6-9-21-22(11-17)30-15-29-21/h1-11,13H,12,14-15H2,(H,26,27)/b25-13-
InChIKeyNXPRJKYWRXOWEW-MXAYSNPKSA-N
MW422.87 g/mol
LogP4.34
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(1,3-benzodioxol-5-yl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 126273733) has the molecular formula C23H19ClN2O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID126273733
Molecular FormulaC23H19ClN2O4
Molecular Weight422.87 g/mol
Exact Mass422.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)N/N=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H19ClN2O4/c24-19-7-4-16(5-8-19)14-28-20-3-1-2-18(10-20)13-25-26-23(27)12-17-6-9-21-22(11-17)30-15-29-21/h1-11,13H,12,14-15H2,(H,26,27)/b25-13-
InChIKeyNXPRJKYWRXOWEW-MXAYSNPKSA-N
XLogP4.34
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126370937
N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126371372
N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126371202
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126367131
2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 21379887
[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 900224
2-phenyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 932175
4-[(4-chlorophenyl)methoxy]-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3585979
2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 21379908
N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-fluorobenzamide
CID 6046862
N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9214732
[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4043604

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 126273733) is 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(Cc1ccc2c(c1)OCO2)N/N=C\c1cccc(OCc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is NXPRJKYWRXOWEW-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H19ClN2O4/c24-19-7-4-16(5-8-19)14-28-20-3-1-2-18(10-20)13-25-26-23(27)12-17-6-9-21-22(11-17)30-15-29-21/h1-11,13H,12,14-15H2,(H,26,27)/b25-13-.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 422.87 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126273733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).