N'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide

C17H14Cl2N2O4 — CID 108956712

IUPACN'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
SMILESO=C(CC(=O)Nc1ccc2c(c1)OCCO2)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H14Cl2N2O4/c18-10-5-11(19)7-13(6-10)21-17(23)9-16(22)20-12-1-2-14-15(8-12)25-4-3-24-14/h1-2,5-8H,3-4,9H2,(H,20,22)(H,21,23)
InChIKeyFKSKAHSCLNEXLP-UHFFFAOYSA-N
MW381.22 g/mol
LogP3.73
Rot. Bonds4

About N'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide

N'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide (PubChem CID 108956712) has the molecular formula C17H14Cl2N2O4 and a molecular weight of 381.22 g/mol. Its IUPAC name is N'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide.

Molecular Properties

Compound NameN'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
PubChem CID108956712
Molecular FormulaC17H14Cl2N2O4
Molecular Weight381.22 g/mol
Exact Mass380.03
IUPAC NameN'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
SMILESO=C(CC(=O)Nc1ccc2c(c1)OCCO2)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H14Cl2N2O4/c18-10-5-11(19)7-13(6-10)21-17(23)9-16(22)20-12-1-2-14-15(8-12)25-4-3-24-14/h1-2,5-8H,3-4,9H2,(H,20,22)(H,21,23)
InChIKeyFKSKAHSCLNEXLP-UHFFFAOYSA-N
XLogP3.73
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 53.73
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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
2-(N-acetyl-3,5-dichloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 113179927
N-(1,3-benzodioxol-5-yl)-N'-(3,5-dichlorophenyl)oxamide
CID 108531049
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 56923008
3,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 27833523
2-[(3-chlorophenyl)carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110370543
N'-(3-chloro-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108955118
N'-(3-acetylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108956149
2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide
CID 110370533
N-(3,5-dichlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 113198788
(4-chlorophenyl)methyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]azanium
CID 7819332

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide?
The IUPAC name of N'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide (CID 108956712) is N'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide.
What is the SMILES notation for N'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide?
The canonical SMILES for N'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide is O=C(CC(=O)Nc1ccc2c(c1)OCCO2)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide?
The InChIKey is FKSKAHSCLNEXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O4/c18-10-5-11(19)7-13(6-10)21-17(23)9-16(22)20-12-1-2-14-15(8-12)25-4-3-24-14/h1-2,5-8H,3-4,9H2,(H,20,22)(H,21,23).
What are the key properties of N'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide?
N'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide has a molecular weight of 381.22 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide is sourced from PubChem (CID 108956712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).