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

C26H26ClN3O4 — CID 5159949

IUPACN-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide
SMILESCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)ccc1OCc1ccccc1
InChIInChI=1S/C26H26ClN3O4/c1-18-8-10-21(15-22(18)27)29-25(31)12-13-26(32)30-28-16-20-9-11-23(24(14-20)33-2)34-17-19-6-4-3-5-7-19/h3-11,14-16H,12-13,17H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyBGQFLNMZDMWPFA-UHFFFAOYSA-N
MW479.96 g/mol
LogP5.11
Rot. Bonds10

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

N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide (PubChem CID 5159949) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide
PubChem CID5159949
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC NameN-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide
SMILESCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)ccc1OCc1ccccc1
InChIInChI=1S/C26H26ClN3O4/c1-18-8-10-21(15-22(18)27)29-25(31)12-13-26(32)30-28-16-20-9-11-23(24(14-20)33-2)34-17-19-6-4-3-5-7-19/h3-11,14-16H,12-13,17H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyBGQFLNMZDMWPFA-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3304806
4-(4-chloro-2-methylphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanamide
CID 4176982
N-(3-chloro-4-methylphenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3933311
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 4261962
N'-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 4993085
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126337604
N-(3-chloro-4-methylphenyl)-N'-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4086690
N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3955982
N-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 5126961
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19207863
N-(4-ethoxyphenyl)-N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3373241
N-(2-chlorophenyl)-N'-[(3-methoxy-4-methylphenyl)methylideneamino]butanediamide
CID 3707643

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide (CID 5159949) is N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide is COc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)ccc1OCc1ccccc1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide?
The InChIKey is BGQFLNMZDMWPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-18-8-10-21(15-22(18)27)29-25(31)12-13-26(32)30-28-16-20-9-11-23(24(14-20)33-2)34-17-19-6-4-3-5-7-19/h3-11,14-16H,12-13,17H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide?
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide 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-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 5159949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).