N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2,4-dichlorophenyl)butanediamide

C18H15Cl2N3O4 — CID 5230716

IUPACN'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2,4-dichlorophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccc(Cl)cc1Cl)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15Cl2N3O4/c19-12-2-3-14(13(20)8-12)22-17(24)5-6-18(25)23-21-9-11-1-4-15-16(7-11)27-10-26-15/h1-4,7-9H,5-6,10H2,(H,22,24)(H,23,25)
InChIKeyOGECIQZLJIDDTN-UHFFFAOYSA-N
MW408.24 g/mol
LogP3.59
Rot. Bonds6

About N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2,4-dichlorophenyl)butanediamide

N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2,4-dichlorophenyl)butanediamide (PubChem CID 5230716) has the molecular formula C18H15Cl2N3O4 and a molecular weight of 408.24 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2,4-dichlorophenyl)butanediamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2,4-dichlorophenyl)butanediamide
PubChem CID5230716
Molecular FormulaC18H15Cl2N3O4
Molecular Weight408.24 g/mol
Exact Mass407.04
IUPAC NameN'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2,4-dichlorophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccc(Cl)cc1Cl)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15Cl2N3O4/c19-12-2-3-14(13(20)8-12)22-17(24)5-6-18(25)23-21-9-11-1-4-15-16(7-11)27-10-26-15/h1-4,7-9H,5-6,10H2,(H,22,24)(H,23,25)
InChIKeyOGECIQZLJIDDTN-UHFFFAOYSA-N
XLogP3.59
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 53.59
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

N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide
CID 5258607
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 6143206
N-(2,4-dichlorophenyl)-N'-[[4-(dimethylamino)phenyl]methylideneamino]butanediamide
CID 5229962
N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide
CID 92864199
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide
CID 5187406
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 5410750
N-(2,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide
CID 135560328
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4857121
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]butanediamide
CID 14149968

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2,4-dichlorophenyl)butanediamide?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2,4-dichlorophenyl)butanediamide (CID 5230716) is N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2,4-dichlorophenyl)butanediamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2,4-dichlorophenyl)butanediamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2,4-dichlorophenyl)butanediamide is O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)NN=Cc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2,4-dichlorophenyl)butanediamide?
The InChIKey is OGECIQZLJIDDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O4/c19-12-2-3-14(13(20)8-12)22-17(24)5-6-18(25)23-21-9-11-1-4-15-16(7-11)27-10-26-15/h1-4,7-9H,5-6,10H2,(H,22,24)(H,23,25).
What are the key properties of N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2,4-dichlorophenyl)butanediamide?
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2,4-dichlorophenyl)butanediamide has a molecular weight of 408.24 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2,4-dichlorophenyl)butanediamide is sourced from PubChem (CID 5230716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).