N-(4-methylphenyl)-N'-[[4-(2-methylpropoxy)phenyl]methylideneamino]butanediamide

C22H27N3O3 — CID 5189380

IUPACN-(4-methylphenyl)-N'-[[4-(2-methylpropoxy)phenyl]methylideneamino]butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)NN=Cc2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C22H27N3O3/c1-16(2)15-28-20-10-6-18(7-11-20)14-23-25-22(27)13-12-21(26)24-19-8-4-17(3)5-9-19/h4-11,14,16H,12-13,15H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyUBBQIZADARGYES-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.90
Rot. Bonds9

About N-(4-methylphenyl)-N'-[[4-(2-methylpropoxy)phenyl]methylideneamino]butanediamide

N-(4-methylphenyl)-N'-[[4-(2-methylpropoxy)phenyl]methylideneamino]butanediamide (PubChem CID 5189380) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-(4-methylphenyl)-N'-[[4-(2-methylpropoxy)phenyl]methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-N'-[[4-(2-methylpropoxy)phenyl]methylideneamino]butanediamide
PubChem CID5189380
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-(4-methylphenyl)-N'-[[4-(2-methylpropoxy)phenyl]methylideneamino]butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)NN=Cc2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C22H27N3O3/c1-16(2)15-28-20-10-6-18(7-11-20)14-23-25-22(27)13-12-21(26)24-19-8-4-17(3)5-9-19/h4-11,14,16H,12-13,15H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyUBBQIZADARGYES-UHFFFAOYSA-N
XLogP3.90
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[[4-(2-methylpropoxy)phenyl]methylideneamino]-N-phenylpropanediamide
CID 3371497
N'-[(4-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3986274
2-(4-methylphenoxy)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 968437
2-(4-chlorophenoxy)-N-[(Z)-[4-(2-methylpropoxy)phenyl]methylideneamino]acetamide
CID 126191967
N-(4-methylphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
CID 3932506
N-(3-chlorophenyl)-N'-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3561944
N-tert-butyl-N'-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832282
ethyl 2-[4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]propanoate
CID 3308394
N'-[(3-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 5041906
methyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate
CID 4599912
1-(2-methylphenyl)-3-[[4-(2-methylpropoxy)phenyl]methylideneamino]urea
CID 926788
N-(4-ethoxyphenyl)-N'-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide
CID 4272278

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N'-[[4-(2-methylpropoxy)phenyl]methylideneamino]butanediamide?
The IUPAC name of N-(4-methylphenyl)-N'-[[4-(2-methylpropoxy)phenyl]methylideneamino]butanediamide (CID 5189380) is N-(4-methylphenyl)-N'-[[4-(2-methylpropoxy)phenyl]methylideneamino]butanediamide.
What is the SMILES notation for N-(4-methylphenyl)-N'-[[4-(2-methylpropoxy)phenyl]methylideneamino]butanediamide?
The canonical SMILES for N-(4-methylphenyl)-N'-[[4-(2-methylpropoxy)phenyl]methylideneamino]butanediamide is Cc1ccc(NC(=O)CCC(=O)NN=Cc2ccc(OCC(C)C)cc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-N'-[[4-(2-methylpropoxy)phenyl]methylideneamino]butanediamide?
The InChIKey is UBBQIZADARGYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16(2)15-28-20-10-6-18(7-11-20)14-23-25-22(27)13-12-21(26)24-19-8-4-17(3)5-9-19/h4-11,14,16H,12-13,15H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-(4-methylphenyl)-N'-[[4-(2-methylpropoxy)phenyl]methylideneamino]butanediamide?
N-(4-methylphenyl)-N'-[[4-(2-methylpropoxy)phenyl]methylideneamino]butanediamide has a molecular weight of 381.48 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N'-[[4-(2-methylpropoxy)phenyl]methylideneamino]butanediamide is sourced from PubChem (CID 5189380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).