N-(2,3-dimethylphenyl)-N'-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide

C24H31N3O4 — CID 3901107

IUPACN-(2,3-dimethylphenyl)-N'-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2cccc(C)c2C)ccc1OC(C)C
InChIInChI=1S/C24H31N3O4/c1-6-30-22-14-19(10-11-21(22)31-16(2)3)15-25-27-24(29)13-12-23(28)26-20-9-7-8-17(4)18(20)5/h7-11,14-16H,6,12-13H2,1-5H3,(H,26,28)(H,27,29)
InChIKeyXWTYOJKOVCYARM-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.36
Rot. Bonds10

About N-(2,3-dimethylphenyl)-N'-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide

N-(2,3-dimethylphenyl)-N'-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide (PubChem CID 3901107) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-N'-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-N'-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide
PubChem CID3901107
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC NameN-(2,3-dimethylphenyl)-N'-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2cccc(C)c2C)ccc1OC(C)C
InChIInChI=1S/C24H31N3O4/c1-6-30-22-14-19(10-11-21(22)31-16(2)3)15-25-27-24(29)13-12-23(28)26-20-9-7-8-17(4)18(20)5/h7-11,14-16H,6,12-13H2,1-5H3,(H,26,28)(H,27,29)
InChIKeyXWTYOJKOVCYARM-UHFFFAOYSA-N
XLogP4.36
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.36
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

ethyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 5007118
N-(4-ethoxyphenyl)-N'-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide
CID 4272278
N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]pentanamide
CID 110506843
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3675833
methyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 4243097
N-(2,3-dimethylphenyl)-N'-[(2-ethoxynaphthalen-1-yl)methylideneamino]butanediamide
CID 4988186
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3656589
N'-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-N-(2,3-dimethylphenyl)oxamide
CID 8931693
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2,3-dimethylphenyl)oxamide
CID 126181002
N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3513929
N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3428879
1-(3-chlorophenyl)-3-[(Z)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]urea
CID 110534056

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-N'-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(2,3-dimethylphenyl)-N'-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide (CID 3901107) is N-(2,3-dimethylphenyl)-N'-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-N'-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-N'-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide is CCOc1cc(C=NNC(=O)CCC(=O)Nc2cccc(C)c2C)ccc1OC(C)C.
What is the InChIKey of N-(2,3-dimethylphenyl)-N'-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide?
The InChIKey is XWTYOJKOVCYARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-6-30-22-14-19(10-11-21(22)31-16(2)3)15-25-27-24(29)13-12-23(28)26-20-9-7-8-17(4)18(20)5/h7-11,14-16H,6,12-13H2,1-5H3,(H,26,28)(H,27,29).
What are the key properties of N-(2,3-dimethylphenyl)-N'-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide?
N-(2,3-dimethylphenyl)-N'-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide has a molecular weight of 425.53 g/mol, XLogP of 4.36, 10 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-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 3901107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).