N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide

C25H22Cl3N3O4 — CID 5135412

IUPACN'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
SMILESCCOc1cc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H22Cl3N3O4/c1-2-34-22-12-17(8-11-21(22)35-15-16-6-9-18(26)10-7-16)14-29-31-24(33)13-23(32)30-20-5-3-4-19(27)25(20)28/h3-12,14H,2,13,15H2,1H3,(H,30,32)(H,31,33)
InChIKeyKAHAXSWYFQGGAY-UHFFFAOYSA-N
MW534.83 g/mol
LogP6.10
Rot. Bonds10

About N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide

N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide (PubChem CID 5135412) has the molecular formula C25H22Cl3N3O4 and a molecular weight of 534.83 g/mol. Its IUPAC name is N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
PubChem CID5135412
Molecular FormulaC25H22Cl3N3O4
Molecular Weight534.83 g/mol
Exact Mass533.07
IUPAC NameN'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
SMILESCCOc1cc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H22Cl3N3O4/c1-2-34-22-12-17(8-11-21(22)35-15-16-6-9-18(26)10-7-16)14-29-31-24(33)13-23(32)30-20-5-3-4-19(27)25(20)28/h3-12,14H,2,13,15H2,1H3,(H,30,32)(H,31,33)
InChIKeyKAHAXSWYFQGGAY-UHFFFAOYSA-N
XLogP6.10
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.83
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 4587955
N-(2,3-dichlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]propanediamide
CID 3914835
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4593284
N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 5152754
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 3286053
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3575688
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5029498
ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3946821
N-(2-chlorophenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 3976295
N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
CID 4995600
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]pentanediamide
CID 126158323
N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]propanediamide
CID 3909098

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide?
The IUPAC name of N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide (CID 5135412) is N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide.
What is the SMILES notation for N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide?
The canonical SMILES for N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide is CCOc1cc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide?
The InChIKey is KAHAXSWYFQGGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl3N3O4/c1-2-34-22-12-17(8-11-21(22)35-15-16-6-9-18(26)10-7-16)14-29-31-24(33)13-23(32)30-20-5-3-4-19(27)25(20)28/h3-12,14H,2,13,15H2,1H3,(H,30,32)(H,31,33).
What are the key properties of N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide?
N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide has a molecular weight of 534.83 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide is sourced from PubChem (CID 5135412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).