N'-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide

C22H26ClN3O4 — CID 4654054

IUPACN'-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
SMILESCCCCOc1ccc(C=NNC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C22H26ClN3O4/c1-3-4-12-30-19-9-8-16(13-20(19)29-2)15-24-26-22(28)11-10-21(27)25-18-7-5-6-17(23)14-18/h5-9,13-15H,3-4,10-12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyJXABVGRDBXZXSI-UHFFFAOYSA-N
MW431.92 g/mol
LogP4.40
Rot. Bonds11

About N'-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide

N'-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide (PubChem CID 4654054) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is N'-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide.

Molecular Properties

Compound NameN'-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
PubChem CID4654054
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC NameN'-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
SMILESCCCCOc1ccc(C=NNC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C22H26ClN3O4/c1-3-4-12-30-19-9-8-16(13-20(19)29-2)15-24-26-22(28)11-10-21(27)25-18-7-5-6-17(23)14-18/h5-9,13-15H,3-4,10-12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyJXABVGRDBXZXSI-UHFFFAOYSA-N
XLogP4.40
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
CID 3901607
1-(3-chlorophenyl)-3-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]urea
CID 110533106
N-(3-chlorophenyl)-N'-[(4-methoxyphenyl)methylideneamino]butanediamide
CID 3336715
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 4540301
N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
CID 4660624
N'-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4557774
ethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 3477206
N-(3,4-dichlorophenyl)-N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 6297265
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3961761
N'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide
CID 171979469
N-(3-chlorophenyl)-N'-[(Z)-(4-chlorophenyl)methylideneamino]butanediamide
CID 6161963
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]pentanamide
CID 5381106

Frequently Asked Questions

What is the IUPAC name of N'-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide?
The IUPAC name of N'-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide (CID 4654054) is N'-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide.
What is the SMILES notation for N'-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide?
The canonical SMILES for N'-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide is CCCCOc1ccc(C=NNC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1OC.
What is the InChIKey of N'-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide?
The InChIKey is JXABVGRDBXZXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4/c1-3-4-12-30-19-9-8-16(13-20(19)29-2)15-24-26-22(28)11-10-21(27)25-18-7-5-6-17(23)14-18/h5-9,13-15H,3-4,10-12H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N'-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide?
N'-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide has a molecular weight of 431.92 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide is sourced from PubChem (CID 4654054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).