N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide

C25H22IN3O5 — CID 126373656

IUPACN-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/N=C\c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)c1
InChIInChI=1S/C25H22IN3O5/c1-31-20-10-19(11-21(12-20)32-2)25(30)29-28-14-16-8-22(26)24(23(9-16)33-3)34-15-18-7-5-4-6-17(18)13-27/h4-12,14H,15H2,1-3H3,(H,29,30)/b28-14-
InChIKeyXIFICENJZCJWHI-MUXKCCDJSA-N
MW571.37 g/mol
LogP4.53
Rot. Bonds9

About N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide

N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide (PubChem CID 126373656) has the molecular formula C25H22IN3O5 and a molecular weight of 571.37 g/mol. Its IUPAC name is N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
PubChem CID126373656
Molecular FormulaC25H22IN3O5
Molecular Weight571.37 g/mol
Exact Mass571.06
IUPAC NameN-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/N=C\c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)c1
InChIInChI=1S/C25H22IN3O5/c1-31-20-10-19(11-21(12-20)32-2)25(30)29-28-14-16-8-22(26)24(23(9-16)33-3)34-15-18-7-5-4-6-17(18)13-27/h4-12,14H,15H2,1-3H3,(H,29,30)/b28-14-
InChIKeyXIFICENJZCJWHI-MUXKCCDJSA-N
XLogP4.53
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.37
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea
CID 4669471
N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 3504760
N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 4015563
N-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126261424
2-chloro-N-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
CID 4013417
N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2,4-dimethoxybenzamide
CID 126388643
N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126156174
N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126253275
3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126336688
2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile
CID 5348924
N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 126368928
N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4258578

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide (CID 126373656) is N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N/N=C\c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)c1.
What is the InChIKey of N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide?
The InChIKey is XIFICENJZCJWHI-MUXKCCDJSA-N. The full InChI is InChI=1S/C25H22IN3O5/c1-31-20-10-19(11-21(12-20)32-2)25(30)29-28-14-16-8-22(26)24(23(9-16)33-3)34-15-18-7-5-4-6-17(18)13-27/h4-12,14H,15H2,1-3H3,(H,29,30)/b28-14-.
What are the key properties of N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide?
N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide has a molecular weight of 571.37 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide is sourced from PubChem (CID 126373656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).