5-amino-6-chloro-8-[(1-octylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

C23H35ClN2O4 — CID 23207727

IUPAC5-amino-6-chloro-8-[(1-octylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCCCCCCCCN1CCC(Cc2cc(Cl)c(N)c3c2OCC(C(=O)O)O3)CC1
InChIInChI=1S/C23H35ClN2O4/c1-2-3-4-5-6-7-10-26-11-8-16(9-12-26)13-17-14-18(24)20(25)22-21(17)29-15-19(30-22)23(27)28/h14,16,19H,2-13,15,25H2,1H3,(H,27,28)
InChIKeyXWCRFVJBXARSRR-UHFFFAOYSA-N
MW439.00 g/mol
LogP4.76
Rot. Bonds10

About 5-amino-6-chloro-8-[(1-octylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

5-amino-6-chloro-8-[(1-octylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (PubChem CID 23207727) has the molecular formula C23H35ClN2O4 and a molecular weight of 439.00 g/mol. Its IUPAC name is 5-amino-6-chloro-8-[(1-octylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-6-chloro-8-[(1-octylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
PubChem CID23207727
Molecular FormulaC23H35ClN2O4
Molecular Weight439.00 g/mol
Exact Mass438.23
IUPAC Name5-amino-6-chloro-8-[(1-octylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCCCCCCCCN1CCC(Cc2cc(Cl)c(N)c3c2OCC(C(=O)O)O3)CC1
InChIInChI=1S/C23H35ClN2O4/c1-2-3-4-5-6-7-10-26-11-8-16(9-12-26)13-17-14-18(24)20(25)22-21(17)29-15-19(30-22)23(27)28/h14,16,19H,2-13,15,25H2,1H3,(H,27,28)
InChIKeyXWCRFVJBXARSRR-UHFFFAOYSA-N
XLogP4.76
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-amino-6-chloro-8-[(1-octylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-6-chloro-8-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid;hydrochloride
CID 70092978
2-[5-amino-3-[(1-butylpiperidin-4-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl]acetamide
CID 139909477
2-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-(1-pentylpiperidin-4-yl)acetamide;hydrochloride
CID 70095433
5-amino-6-chloro-3-methyl-8-(1-nonylpiperidin-4-yl)-2H-1,4-benzodioxine-3-carboxylic acid
CID 67593039
4-amino-2-[(1-butylpiperidin-4-yl)methyl]-5-chloro-1-benzofuran-7-carboxamide
CID 70055953
acetic acid;4-ethyl-1-hexylpiperidine
CID 175583898
acetic acid;1-dodecyl-4-ethylpiperidine
CID 175583863
1-octylpiperidine-4-carboxylic acid
CID 14745626
1-dodecylpiperidine-4-carboxylic acid
CID 62064821
(1-butylpiperidin-4-yl)methyl 5-amino-6-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate;chloromethane;ethane
CID 142114051
[(3S,4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid
CID 158720026
1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one
CID 19081962

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-8-[(1-octylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The IUPAC name of 5-amino-6-chloro-8-[(1-octylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (CID 23207727) is 5-amino-6-chloro-8-[(1-octylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.
What is the SMILES notation for 5-amino-6-chloro-8-[(1-octylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The canonical SMILES for 5-amino-6-chloro-8-[(1-octylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is CCCCCCCCN1CCC(Cc2cc(Cl)c(N)c3c2OCC(C(=O)O)O3)CC1.
What is the InChIKey of 5-amino-6-chloro-8-[(1-octylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The InChIKey is XWCRFVJBXARSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClN2O4/c1-2-3-4-5-6-7-10-26-11-8-16(9-12-26)13-17-14-18(24)20(25)22-21(17)29-15-19(30-22)23(27)28/h14,16,19H,2-13,15,25H2,1H3,(H,27,28).
What are the key properties of 5-amino-6-chloro-8-[(1-octylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
5-amino-6-chloro-8-[(1-octylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid has a molecular weight of 439.00 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-8-[(1-octylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is sourced from PubChem (CID 23207727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).