5-chloro-N-(3-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C14H18ClNO4 — CID 115703757

IUPAC5-chloro-N-(3-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCC(O)CCNC(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H18ClNO4/c1-2-10(17)3-4-16-14(18)9-7-11(15)13-12(8-9)19-5-6-20-13/h7-8,10,17H,2-6H2,1H3,(H,16,18)
InChIKeyWKCGIXWOEUFRHS-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.00
Rot. Bonds5

About 5-chloro-N-(3-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-chloro-N-(3-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 115703757) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 5-chloro-N-(3-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID115703757
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name5-chloro-N-(3-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCC(O)CCNC(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H18ClNO4/c1-2-10(17)3-4-16-14(18)9-7-11(15)13-12(8-9)19-5-6-20-13/h7-8,10,17H,2-6H2,1H3,(H,16,18)
InChIKeyWKCGIXWOEUFRHS-UHFFFAOYSA-N
XLogP2.00
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594
5-chloro-N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 65036686
5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 32652358
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
5-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55631610
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079
5-chloro-N,N-diethyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 60651938
diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate
CID 33245236
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 54990844
2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
CID 43238842

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-chloro-N-(3-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 115703757) is 5-chloro-N-(3-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-chloro-N-(3-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CCC(O)CCNC(=O)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 5-chloro-N-(3-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is WKCGIXWOEUFRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-2-10(17)3-4-16-14(18)9-7-11(15)13-12(8-9)19-5-6-20-13/h7-8,10,17H,2-6H2,1H3,(H,16,18).
What are the key properties of 5-chloro-N-(3-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-chloro-N-(3-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 299.75 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 115703757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).