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

C27H28ClN3O4 — CID 3575688

IUPACN-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2Cl)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C27H28ClN3O4/c1-3-34-25-16-21(12-13-24(25)35-18-20-10-8-19(2)9-11-20)17-29-31-27(33)15-14-26(32)30-23-7-5-4-6-22(23)28/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,30,32)(H,31,33)
InChIKeySVUJCMCJNDMCBE-UHFFFAOYSA-N
MW493.99 g/mol
LogP5.50
Rot. Bonds11

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

N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide (PubChem CID 3575688) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
PubChem CID3575688
Molecular FormulaC27H28ClN3O4
Molecular Weight493.99 g/mol
Exact Mass493.18
IUPAC NameN-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2Cl)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C27H28ClN3O4/c1-3-34-25-16-21(12-13-24(25)35-18-20-10-8-19(2)9-11-20)17-29-31-27(33)15-14-26(32)30-23-7-5-4-6-22(23)28/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,30,32)(H,31,33)
InChIKeySVUJCMCJNDMCBE-UHFFFAOYSA-N
XLogP5.50
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 55.50
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'-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 3933609
N-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3304806
N-(2-chlorophenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 3976295
N-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide
CID 4587458
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4593284
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3656589
N'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 4993085
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]pentanediamide
CID 126158323
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 4006167
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 3275320
N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5135412
N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3428879

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide?
The IUPAC name of N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide (CID 3575688) is N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide.
What is the SMILES notation for N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide?
The canonical SMILES for N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide is CCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2Cl)ccc1OCc1ccc(C)cc1.
What is the InChIKey of N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide?
The InChIKey is SVUJCMCJNDMCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c1-3-34-25-16-21(12-13-24(25)35-18-20-10-8-19(2)9-11-20)17-29-31-27(33)15-14-26(32)30-23-7-5-4-6-22(23)28/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide?
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide has a molecular weight of 493.99 g/mol, XLogP of 5.50, 11 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-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide is sourced from PubChem (CID 3575688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).