N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide

C26H26ClN3O4 — CID 4593284

IUPACN-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
SMILESCCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2Cl)ccc1OCc1cccc(C)c1
InChIInChI=1S/C26H26ClN3O4/c1-3-33-24-14-19(11-12-23(24)34-17-20-8-6-7-18(2)13-20)16-28-30-26(32)15-25(31)29-22-10-5-4-9-21(22)27/h4-14,16H,3,15,17H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyLISDBOIPUVLQHO-UHFFFAOYSA-N
MW479.96 g/mol
LogP5.11
Rot. Bonds10

About N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide

N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide (PubChem CID 4593284) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
PubChem CID4593284
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC NameN-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
SMILESCCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2Cl)ccc1OCc1cccc(C)c1
InChIInChI=1S/C26H26ClN3O4/c1-3-33-24-14-19(11-12-23(24)34-17-20-8-6-7-18(2)13-20)16-28-30-26(32)15-25(31)29-22-10-5-4-9-21(22)27/h4-14,16H,3,15,17H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyLISDBOIPUVLQHO-UHFFFAOYSA-N
XLogP5.11
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 55.11
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-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 3275320
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3575688
N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 4207869
N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5135412
N-(2-chlorophenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 3976295
N-(2,4-dimethylphenyl)-N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]propanediamide
CID 3685018
1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5092049
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 4587955
N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 5152754
N-(3,4-dichlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 5237961
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4053036
N-(2-chlorophenyl)-N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]oxamide
CID 8931980

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide?
The IUPAC name of N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide (CID 4593284) is N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide.
What is the SMILES notation for N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide?
The canonical SMILES for N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide is CCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2Cl)ccc1OCc1cccc(C)c1.
What is the InChIKey of N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide?
The InChIKey is LISDBOIPUVLQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-3-33-24-14-19(11-12-23(24)34-17-20-8-6-7-18(2)13-20)16-28-30-26(32)15-25(31)29-22-10-5-4-9-21(22)27/h4-14,16H,3,15,17H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide?
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide has a molecular weight of 479.96 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide is sourced from PubChem (CID 4593284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).