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

C18H16ClN3O4 — CID 5258607

IUPACN'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccccc1Cl)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClN3O4/c19-13-3-1-2-4-14(13)21-17(23)7-8-18(24)22-20-10-12-5-6-15-16(9-12)26-11-25-15/h1-6,9-10H,7-8,11H2,(H,21,23)(H,22,24)
InChIKeySDSMDUKSCFFHRO-UHFFFAOYSA-N
MW373.80 g/mol
LogP2.94
Rot. Bonds6

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

N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide (PubChem CID 5258607) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide
PubChem CID5258607
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC NameN'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccccc1Cl)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClN3O4/c19-13-3-1-2-4-14(13)21-17(23)7-8-18(24)22-20-10-12-5-6-15-16(9-12)26-11-25-15/h1-6,9-10H,7-8,11H2,(H,21,23)(H,22,24)
InChIKeySDSMDUKSCFFHRO-UHFFFAOYSA-N
XLogP2.94
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 52.94
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-(2,4-dichlorophenyl)butanediamide
CID 5230716
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-chlorobenzamide
CID 4266940
N-(2-chlorophenyl)-N'-[(4-hydroxyphenyl)methylideneamino]butanediamide
CID 3591287
N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 6117407
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-piperidin-1-ylpropanamide
CID 6900602
N-(2-chlorophenyl)-N'-[(3-methoxy-4-methylphenyl)methylideneamino]butanediamide
CID 3707643
N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide
CID 92864199
N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]butanediamide
CID 14149968
N-(2-chlorophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanediamide
CID 136670499
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)hexanediamide
CID 3401753

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide (CID 5258607) is N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide is O=C(CCC(=O)Nc1ccccc1Cl)NN=Cc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide?
The InChIKey is SDSMDUKSCFFHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c19-13-3-1-2-4-14(13)21-17(23)7-8-18(24)22-20-10-12-5-6-15-16(9-12)26-11-25-15/h1-6,9-10H,7-8,11H2,(H,21,23)(H,22,24).
What are the key properties of N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide?
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide has a molecular weight of 373.80 g/mol, XLogP of 2.94, 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-chlorophenyl)butanediamide is sourced from PubChem (CID 5258607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).