(2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide

C14H19ClN2O3 — CID 103831144

IUPAC(2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
SMILESCCCC[C@H](N)C(=O)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H19ClN2O3/c1-2-3-4-10(16)14(18)17-11-8-13-12(7-9(11)15)19-5-6-20-13/h7-8,10H,2-6,16H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyHHWRCWOBORUMQZ-JTQLQIEISA-N
MW298.77 g/mol
LogP2.57
Rot. Bonds5

About (2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide

(2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide (PubChem CID 103831144) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is (2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
PubChem CID103831144
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name(2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
SMILESCCCC[C@H](N)C(=O)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H19ClN2O3/c1-2-3-4-10(16)14(18)17-11-8-13-12(7-9(11)15)19-5-6-20-13/h7-8,10H,2-6,16H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyHHWRCWOBORUMQZ-JTQLQIEISA-N
XLogP2.57
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
CID 60852954
(2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylsulfanylbutanamide
CID 61155646
3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide
CID 55105178
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide
CID 134045874
5-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
CID 82847981
(2S)-2-amino-N-(2-chloro-5-fluorophenyl)hexanamide
CID 103831238
(2S)-2-amino-N-(2-chlorophenyl)hexanamide
CID 103830834
3-[[(2S)-2-aminohexanoyl]amino]-4-chloro-N,N-dimethylbenzamide
CID 107143904
4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496933
2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide
CID 43702364
(2S)-2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]hexanamide
CID 107143843
2-amino-N-(4-chloro-2,5-dimethoxyphenyl)hexanamide
CID 60853463

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide?
The IUPAC name of (2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide (CID 103831144) is (2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide.
What is the SMILES notation for (2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide?
The canonical SMILES for (2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide is CCCC[C@H](N)C(=O)Nc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of (2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide?
The InChIKey is HHWRCWOBORUMQZ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-2-3-4-10(16)14(18)17-11-8-13-12(7-9(11)15)19-5-6-20-13/h7-8,10H,2-6,16H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide?
(2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide has a molecular weight of 298.77 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide is sourced from PubChem (CID 103831144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).