N'-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]propanediamide

C18H16Cl2N2O4 — CID 108952650

IUPACN'-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]propanediamide
SMILESO=C(CC(=O)Nc1ccc2c(c1)OCO2)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N2O4/c19-12-2-1-11(14(20)7-12)5-6-21-17(23)9-18(24)22-13-3-4-15-16(8-13)26-10-25-15/h1-4,7-8H,5-6,9-10H2,(H,21,23)(H,22,24)
InChIKeyPKDYUJVXZRSLMY-UHFFFAOYSA-N
MW395.24 g/mol
LogP3.41
Rot. Bonds6

About N'-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]propanediamide

N'-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]propanediamide (PubChem CID 108952650) has the molecular formula C18H16Cl2N2O4 and a molecular weight of 395.24 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]propanediamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]propanediamide
PubChem CID108952650
Molecular FormulaC18H16Cl2N2O4
Molecular Weight395.24 g/mol
Exact Mass394.05
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]propanediamide
SMILESO=C(CC(=O)Nc1ccc2c(c1)OCO2)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N2O4/c19-12-2-1-11(14(20)7-12)5-6-21-17(23)9-18(24)22-13-3-4-15-16(8-13)26-10-25-15/h1-4,7-8H,5-6,9-10H2,(H,21,23)(H,22,24)
InChIKeyPKDYUJVXZRSLMY-UHFFFAOYSA-N
XLogP3.41
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[2-(2,4-dichlorophenyl)ethyl]urea
CID 110372008
4-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide
CID 110344658
N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methylanilino)acetamide
CID 26439030
N-[2-(2,4-dichlorophenyl)ethyl]-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide
CID 108952659
N-(1,3-benzodioxol-5-yl)-N'-(5-chloro-2-methoxyphenyl)propanediamide
CID 108955463
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2,4-dichlorophenyl)methyl-methylamino]acetamide
CID 24681096
N-(1,3-benzodioxol-5-yl)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]acetamide
CID 110615456
2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 109003009
1-N'-(1,3-benzodioxol-5-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108978412
N-[2-(2,4-dichlorophenyl)ethyl]-N'-(2-fluorophenyl)propanediamide
CID 108952631
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dichlorophenyl)urea
CID 113217420
N-(1,3-benzodioxol-5-yl)-2-[1-(2,4-dichlorophenyl)ethyl-methylamino]acetamide
CID 46573614

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]propanediamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]propanediamide (CID 108952650) is N'-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]propanediamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]propanediamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]propanediamide is O=C(CC(=O)Nc1ccc2c(c1)OCO2)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]propanediamide?
The InChIKey is PKDYUJVXZRSLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O4/c19-12-2-1-11(14(20)7-12)5-6-21-17(23)9-18(24)22-13-3-4-15-16(8-13)26-10-25-15/h1-4,7-8H,5-6,9-10H2,(H,21,23)(H,22,24).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]propanediamide?
N'-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]propanediamide has a molecular weight of 395.24 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]propanediamide is sourced from PubChem (CID 108952650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).