N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide

C22H27N3O5 — CID 4027712

IUPACN-(4-methoxyphenyl)-N'-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide
SMILESCOc1ccc(NC(=O)CCC(=O)NN=Cc2ccc(OC(C)C)c(OC)c2)cc1
InChIInChI=1S/C22H27N3O5/c1-15(2)30-19-10-5-16(13-20(19)29-4)14-23-25-22(27)12-11-21(26)24-17-6-8-18(28-3)9-7-17/h5-10,13-15H,11-12H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyZCYZATNNXNJWRB-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.36
Rot. Bonds10

About N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide

N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide (PubChem CID 4027712) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N'-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide
PubChem CID4027712
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC NameN-(4-methoxyphenyl)-N'-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide
SMILESCOc1ccc(NC(=O)CCC(=O)NN=Cc2ccc(OC(C)C)c(OC)c2)cc1
InChIInChI=1S/C22H27N3O5/c1-15(2)30-19-10-5-16(13-20(19)29-4)14-23-25-22(27)12-11-21(26)24-17-6-8-18(28-3)9-7-17/h5-10,13-15H,11-12H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyZCYZATNNXNJWRB-UHFFFAOYSA-N
XLogP3.36
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethoxyphenyl)-N'-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide
CID 4272278
N'-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4557774
4-methoxy-N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 40551611
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 4540301
methyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4019862
N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 3486320
ethyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3669831
ethyl 2-[4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]propanoate
CID 3308394
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135716571
N-[(3,4-dimethoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 4275631
methyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate
CID 4599912
N'-[(4-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3986274

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide (CID 4027712) is N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide is COc1ccc(NC(=O)CCC(=O)NN=Cc2ccc(OC(C)C)c(OC)c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide?
The InChIKey is ZCYZATNNXNJWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-15(2)30-19-10-5-16(13-20(19)29-4)14-23-25-22(27)12-11-21(26)24-17-6-8-18(28-3)9-7-17/h5-10,13-15H,11-12H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide?
N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide has a molecular weight of 413.47 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 4027712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).