N-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide

C28H30ClN3O4 — CID 3304806

IUPACN-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C28H30ClN3O4/c1-4-35-26-15-22(10-12-25(26)36-18-21-8-5-19(2)6-9-21)17-30-32-28(34)14-13-27(33)31-23-11-7-20(3)24(29)16-23/h5-12,15-17H,4,13-14,18H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyXFNNRLPOORRGTK-UHFFFAOYSA-N
MW508.02 g/mol
LogP5.80
Rot. Bonds11

About N-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide

N-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide (PubChem CID 3304806) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
PubChem CID3304806
Molecular FormulaC28H30ClN3O4
Molecular Weight508.02 g/mol
Exact Mass507.19
IUPAC NameN-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C28H30ClN3O4/c1-4-35-26-15-22(10-12-25(26)36-18-21-8-5-19(2)6-9-21)17-30-32-28(34)14-13-27(33)31-23-11-7-20(3)24(29)16-23/h5-12,15-17H,4,13-14,18H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyXFNNRLPOORRGTK-UHFFFAOYSA-N
XLogP5.80
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.80
H-Bond Donors ≤ 52
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-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3575688
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 5159949
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 4006167
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
CID 5036413
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3961761
2-(2,4-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 133144043
N-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 5126961
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3656589
N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)oxamide
CID 3371098
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
CID 4215049
N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
CID 5206383
N-(3-chloro-4-methylphenyl)-2-[4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenoxy]acetamide
CID 126209044

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide (CID 3304806) is N-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide is CCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)ccc1OCc1ccc(C)cc1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide?
The InChIKey is XFNNRLPOORRGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O4/c1-4-35-26-15-22(10-12-25(26)36-18-21-8-5-19(2)6-9-21)17-30-32-28(34)14-13-27(33)31-23-11-7-20(3)24(29)16-23/h5-12,15-17H,4,13-14,18H2,1-3H3,(H,31,33)(H,32,34).
What are the key properties of N-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide?
N-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide has a molecular weight of 508.02 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide is sourced from PubChem (CID 3304806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).