N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide

C19H21ClN2O5 — CID 109042359

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
SMILESCOc1cc(NC(=O)CCNc2ccc3c(c2)OCCO3)c(OC)cc1Cl
InChIInChI=1S/C19H21ClN2O5/c1-24-16-11-14(17(25-2)10-13(16)20)22-19(23)5-6-21-12-3-4-15-18(9-12)27-8-7-26-15/h3-4,9-11,21H,5-8H2,1-2H3,(H,22,23)
InChIKeyQNEJSDLLQLKRRG-UHFFFAOYSA-N
MW392.84 g/mol
LogP3.57
Rot. Bonds7

About N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide

N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide (PubChem CID 109042359) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
PubChem CID109042359
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
SMILESCOc1cc(NC(=O)CCNc2ccc3c(c2)OCCO3)c(OC)cc1Cl
InChIInChI=1S/C19H21ClN2O5/c1-24-16-11-14(17(25-2)10-13(16)20)22-19(23)5-6-21-12-3-4-15-18(9-12)27-8-7-26-15/h3-4,9-11,21H,5-8H2,1-2H3,(H,22,23)
InChIKeyQNEJSDLLQLKRRG-UHFFFAOYSA-N
XLogP3.57
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24566039
N-(4-chloro-2,5-dimethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 110344498
N-(2,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042355
3-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)propanamide
CID 109040338
N-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylanilino)propanamide
CID 109034321
3-(1,3-benzodioxol-5-yl)-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 17423969
N-(3-chloro-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetamide
CID 109008848
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide
CID 109034407
3-(tert-butylamino)-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 60850759
N-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042186
3-(4-chloro-2,5-dimethoxyanilino)-N-(2-methoxyphenyl)propanamide
CID 109039398
N-(4-chloro-2,5-dimethoxyphenyl)-3-(3-chloro-2-methylanilino)propanamide
CID 109038365

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide (CID 109042359) is N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide is COc1cc(NC(=O)CCNc2ccc3c(c2)OCCO3)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
The InChIKey is QNEJSDLLQLKRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c1-24-16-11-14(17(25-2)10-13(16)20)22-19(23)5-6-21-12-3-4-15-18(9-12)27-8-7-26-15/h3-4,9-11,21H,5-8H2,1-2H3,(H,22,23).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide has a molecular weight of 392.84 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide is sourced from PubChem (CID 109042359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).