N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide

C24H31N3O4 — CID 3675833

IUPACN'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
SMILESCCCCOc1ccc(C=NNC(=O)CCC(=O)Nc2ccccc2C)cc1OCC
InChIInChI=1S/C24H31N3O4/c1-4-6-15-31-21-12-11-19(16-22(21)30-5-2)17-25-27-24(29)14-13-23(28)26-20-10-8-7-9-18(20)3/h7-12,16-17H,4-6,13-15H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyBQONYRPDAMERCH-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.44
Rot. Bonds12

About N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide

N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide (PubChem CID 3675833) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
PubChem CID3675833
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC NameN'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
SMILESCCCCOc1ccc(C=NNC(=O)CCC(=O)Nc2ccccc2C)cc1OCC
InChIInChI=1S/C24H31N3O4/c1-4-6-15-31-21-12-11-19(16-22(21)30-5-2)17-25-27-24(29)14-13-23(28)26-20-10-8-7-9-18(20)3/h7-12,16-17H,4-6,13-15H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyBQONYRPDAMERCH-UHFFFAOYSA-N
XLogP4.44
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.44
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'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3961761
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3656589
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 4540301
N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3428879
N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3513929
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3341360
ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 5007118
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19617913
N-[(E)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 126018675
2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126016728
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 5217446
2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126018805

Frequently Asked Questions

What is the IUPAC name of N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide?
The IUPAC name of N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide (CID 3675833) is N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide.
What is the SMILES notation for N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide?
The canonical SMILES for N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide is CCCCOc1ccc(C=NNC(=O)CCC(=O)Nc2ccccc2C)cc1OCC.
What is the InChIKey of N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide?
The InChIKey is BQONYRPDAMERCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-4-6-15-31-21-12-11-19(16-22(21)30-5-2)17-25-27-24(29)14-13-23(28)26-20-10-8-7-9-18(20)3/h7-12,16-17H,4-6,13-15H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide?
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide has a molecular weight of 425.53 g/mol, XLogP of 4.44, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide is sourced from PubChem (CID 3675833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).