N-[(Z)-[5-chloro-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide

C25H22ClN3O3 — CID 92659078

IUPACN-[(Z)-[5-chloro-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C\c2cc(Cl)ccc2OCc2ccccc2C#N)cc1
InChIInChI=1S/C25H22ClN3O3/c1-2-13-31-23-10-7-18(8-11-23)25(30)29-28-16-21-14-22(26)9-12-24(21)32-17-20-6-4-3-5-19(20)15-27/h3-12,14,16H,2,13,17H2,1H3,(H,29,30)/b28-16-
InChIKeyZDNCCTRSSCKLEZ-NTFVMDSBSA-N
MW447.92 g/mol
LogP5.34
Rot. Bonds9

About N-[(Z)-[5-chloro-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide

N-[(Z)-[5-chloro-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide (PubChem CID 92659078) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is N-[(Z)-[5-chloro-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[5-chloro-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
PubChem CID92659078
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC NameN-[(Z)-[5-chloro-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C\c2cc(Cl)ccc2OCc2ccccc2C#N)cc1
InChIInChI=1S/C25H22ClN3O3/c1-2-13-31-23-10-7-18(8-11-23)25(30)29-28-16-21-14-22(26)9-12-24(21)32-17-20-6-4-3-5-19(20)15-27/h3-12,14,16H,2,13,17H2,1H3,(H,29,30)/b28-16-
InChIKeyZDNCCTRSSCKLEZ-NTFVMDSBSA-N
XLogP5.34
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.34
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

N-[(E)-[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-propoxybenzamide
CID 133169709
N-[(E)-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 133169708
N-[(E)-(5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169698
N-[(E)-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246365
N-[(E)-[5-chloro-2-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246364
N-[(E)-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246357
N-[(Z)-(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148787
N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 17246115
N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 99945524
4-chloro-N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 3598174
N-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-4-propoxybenzamide
CID 133169392
4-chloro-N-[(5-chloro-2-octoxyphenyl)methylideneamino]benzamide
CID 3312356

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-chloro-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide?
The IUPAC name of N-[(Z)-[5-chloro-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide (CID 92659078) is N-[(Z)-[5-chloro-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for N-[(Z)-[5-chloro-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide?
The canonical SMILES for N-[(Z)-[5-chloro-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C\c2cc(Cl)ccc2OCc2ccccc2C#N)cc1.
What is the InChIKey of N-[(Z)-[5-chloro-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide?
The InChIKey is ZDNCCTRSSCKLEZ-NTFVMDSBSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-2-13-31-23-10-7-18(8-11-23)25(30)29-28-16-21-14-22(26)9-12-24(21)32-17-20-6-4-3-5-19(20)15-27/h3-12,14,16H,2,13,17H2,1H3,(H,29,30)/b28-16-.
What are the key properties of N-[(Z)-[5-chloro-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide?
N-[(Z)-[5-chloro-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide has a molecular weight of 447.92 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-chloro-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 92659078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).