N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide

C22H17ClN2O4 — CID 9214732

IUPACN-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C\c1cccc(OCc2ccccc2Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17ClN2O4/c23-19-7-2-1-5-17(19)13-27-18-6-3-4-15(10-18)12-24-25-22(26)16-8-9-20-21(11-16)29-14-28-20/h1-12H,13-14H2,(H,25,26)/b24-12-
InChIKeyAYIBZKRHJIQBBL-MSXFZWOLSA-N
MW408.84 g/mol
LogP4.41
Rot. Bonds6

About N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 9214732) has the molecular formula C22H17ClN2O4 and a molecular weight of 408.84 g/mol. Its IUPAC name is N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID9214732
Molecular FormulaC22H17ClN2O4
Molecular Weight408.84 g/mol
Exact Mass408.09
IUPAC NameN-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C\c1cccc(OCc2ccccc2Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17ClN2O4/c23-19-7-2-1-5-17(19)13-27-18-6-3-4-15(10-18)12-24-25-22(26)16-8-9-20-21(11-16)29-14-28-20/h1-12H,13-14H2,(H,25,26)/b24-12-
InChIKeyAYIBZKRHJIQBBL-MSXFZWOLSA-N
XLogP4.41
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 54.41
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

4-amino-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 9034423
N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126371202
N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2693777
3-acetamido-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3569074
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 94839824
N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]pyridine-2-carboxamide
CID 9194640
4-[(4-bromophenyl)methoxy]-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 124543069
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1087241
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
[3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3568298
N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592939
2-amino-N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 21370994

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 9214732) is N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(N/N=C\c1cccc(OCc2ccccc2Cl)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is AYIBZKRHJIQBBL-MSXFZWOLSA-N. The full InChI is InChI=1S/C22H17ClN2O4/c23-19-7-2-1-5-17(19)13-27-18-6-3-4-15(10-18)12-24-25-22(26)16-8-9-20-21(11-16)29-14-28-20/h1-12H,13-14H2,(H,25,26)/b24-12-.
What are the key properties of N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 408.84 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 9214732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).