N-(2,3-dimethylphenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]butanediamide

C25H33N3O4 — CID 3270963

IUPACN-(2,3-dimethylphenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]butanediamide
SMILESCCCCCOc1c(C=NNC(=O)CCC(=O)Nc2cccc(C)c2C)cccc1OC
InChIInChI=1S/C25H33N3O4/c1-5-6-7-16-32-25-20(11-9-13-22(25)31-4)17-26-28-24(30)15-14-23(29)27-21-12-8-10-18(2)19(21)3/h8-13,17H,5-7,14-16H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyJBSYDAWIBBNYST-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.75
Rot. Bonds12

About N-(2,3-dimethylphenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]butanediamide

N-(2,3-dimethylphenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]butanediamide (PubChem CID 3270963) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]butanediamide
PubChem CID3270963
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC NameN-(2,3-dimethylphenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]butanediamide
SMILESCCCCCOc1c(C=NNC(=O)CCC(=O)Nc2cccc(C)c2C)cccc1OC
InChIInChI=1S/C25H33N3O4/c1-5-6-7-16-32-25-20(11-9-13-22(25)31-4)17-26-28-24(30)15-14-23(29)27-21-12-8-10-18(2)19(21)3/h8-13,17H,5-7,14-16H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyJBSYDAWIBBNYST-UHFFFAOYSA-N
XLogP4.75
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.75
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-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]pentanamide
CID 110506839
N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 5239743
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]tetradecanamide
CID 51060988
N'-[(2-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 4023878
N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3495029
N-(4-chlorophenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]propanediamide
CID 4651811
N-(3,4-dichlorophenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]propanediamide
CID 4019007
N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 5244595
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]hexanamide
CID 135458849
1-(2,3-dimethylphenyl)-3-[(E)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]urea
CID 126027428
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]nonanamide
CID 135533696
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]decanamide
CID 4127873

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(2,3-dimethylphenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]butanediamide (CID 3270963) is N-(2,3-dimethylphenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]butanediamide is CCCCCOc1c(C=NNC(=O)CCC(=O)Nc2cccc(C)c2C)cccc1OC.
What is the InChIKey of N-(2,3-dimethylphenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]butanediamide?
The InChIKey is JBSYDAWIBBNYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-5-6-7-16-32-25-20(11-9-13-22(25)31-4)17-26-28-24(30)15-14-23(29)27-21-12-8-10-18(2)19(21)3/h8-13,17H,5-7,14-16H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of N-(2,3-dimethylphenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]butanediamide?
N-(2,3-dimethylphenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]butanediamide has a molecular weight of 439.56 g/mol, XLogP of 4.75, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 3270963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).