N-(3,4-dichlorophenyl)-5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]pentanamide

C20H22Cl2N2O3 — CID 19422081

IUPACN-(3,4-dichlorophenyl)-5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]pentanamide
SMILESCN(CCCCC(=O)Nc1ccc(Cl)c(Cl)c1)C1COc2ccccc2O1
InChIInChI=1S/C20H22Cl2N2O3/c1-24(20-13-26-17-6-2-3-7-18(17)27-20)11-5-4-8-19(25)23-14-9-10-15(21)16(22)12-14/h2-3,6-7,9-10,12,20H,4-5,8,11,13H2,1H3,(H,23,25)
InChIKeyCSJZOGXFVWIHEX-UHFFFAOYSA-N
MW409.31 g/mol
LogP4.83
Rot. Bonds7

About N-(3,4-dichlorophenyl)-5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]pentanamide

N-(3,4-dichlorophenyl)-5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]pentanamide (PubChem CID 19422081) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]pentanamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]pentanamide
PubChem CID19422081
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC NameN-(3,4-dichlorophenyl)-5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]pentanamide
SMILESCN(CCCCC(=O)Nc1ccc(Cl)c(Cl)c1)C1COc2ccccc2O1
InChIInChI=1S/C20H22Cl2N2O3/c1-24(20-13-26-17-6-2-3-7-18(17)27-20)11-5-4-8-19(25)23-14-9-10-15(21)16(22)12-14/h2-3,6-7,9-10,12,20H,4-5,8,11,13H2,1H3,(H,23,25)
InChIKeyCSJZOGXFVWIHEX-UHFFFAOYSA-N
XLogP4.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide
CID 54084023
6-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)-methylamino]-N-(4-methoxyphenyl)hexanamide
CID 54065468
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42904954
N-(3-chloro-4-cyanophenyl)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetamide
CID 39895294
N-(4-acetamido-3-methylphenyl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide
CID 27378887
4-amino-N-(3,4-dichlorophenyl)butanamide;hydrochloride
CID 119262031
4-(2-aminophenoxy)-N-(3,4-dichlorophenyl)butanamide
CID 84553809
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 31183028
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614706
3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60704303
5-bromo-N-[3-chloro-4-(dimethylamino)phenyl]pentanamide
CID 107909156
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-pyridin-4-ylpropanamide
CID 7392836

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]pentanamide?
The IUPAC name of N-(3,4-dichlorophenyl)-5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]pentanamide (CID 19422081) is N-(3,4-dichlorophenyl)-5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]pentanamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]pentanamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]pentanamide is CN(CCCCC(=O)Nc1ccc(Cl)c(Cl)c1)C1COc2ccccc2O1.
What is the InChIKey of N-(3,4-dichlorophenyl)-5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]pentanamide?
The InChIKey is CSJZOGXFVWIHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3/c1-24(20-13-26-17-6-2-3-7-18(17)27-20)11-5-4-8-19(25)23-14-9-10-15(21)16(22)12-14/h2-3,6-7,9-10,12,20H,4-5,8,11,13H2,1H3,(H,23,25).
What are the key properties of N-(3,4-dichlorophenyl)-5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]pentanamide?
N-(3,4-dichlorophenyl)-5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]pentanamide has a molecular weight of 409.31 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]pentanamide is sourced from PubChem (CID 19422081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).