5-amino-6-chloro-3-methyl-8-(1-nonylpiperidin-4-yl)-2H-1,4-benzodioxine-3-carboxylic acid

C24H37ClN2O4 — CID 67593039

IUPAC5-amino-6-chloro-3-methyl-8-(1-nonylpiperidin-4-yl)-2H-1,4-benzodioxine-3-carboxylic acid
SMILESCCCCCCCCCN1CCC(c2cc(Cl)c(N)c3c2OCC(C)(C(=O)O)O3)CC1
InChIInChI=1S/C24H37ClN2O4/c1-3-4-5-6-7-8-9-12-27-13-10-17(11-14-27)18-15-19(25)20(26)22-21(18)30-16-24(2,31-22)23(28)29/h15,17H,3-14,16,26H2,1-2H3,(H,28,29)
InChIKeyCIWLFPBNANYTHJ-UHFFFAOYSA-N
MW453.02 g/mol
LogP5.47
Rot. Bonds10

About 5-amino-6-chloro-3-methyl-8-(1-nonylpiperidin-4-yl)-2H-1,4-benzodioxine-3-carboxylic acid

5-amino-6-chloro-3-methyl-8-(1-nonylpiperidin-4-yl)-2H-1,4-benzodioxine-3-carboxylic acid (PubChem CID 67593039) has the molecular formula C24H37ClN2O4 and a molecular weight of 453.02 g/mol. Its IUPAC name is 5-amino-6-chloro-3-methyl-8-(1-nonylpiperidin-4-yl)-2H-1,4-benzodioxine-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-6-chloro-3-methyl-8-(1-nonylpiperidin-4-yl)-2H-1,4-benzodioxine-3-carboxylic acid
PubChem CID67593039
Molecular FormulaC24H37ClN2O4
Molecular Weight453.02 g/mol
Exact Mass452.24
IUPAC Name5-amino-6-chloro-3-methyl-8-(1-nonylpiperidin-4-yl)-2H-1,4-benzodioxine-3-carboxylic acid
SMILESCCCCCCCCCN1CCC(c2cc(Cl)c(N)c3c2OCC(C)(C(=O)O)O3)CC1
InChIInChI=1S/C24H37ClN2O4/c1-3-4-5-6-7-8-9-12-27-13-10-17(11-14-27)18-15-19(25)20(26)22-21(18)30-16-24(2,31-22)23(28)29/h15,17H,3-14,16,26H2,1-2H3,(H,28,29)
InChIKeyCIWLFPBNANYTHJ-UHFFFAOYSA-N
XLogP5.47
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.02
LogP ≤ 55.47
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-3-methyl-8-(1-nonylpiperidin-4-yl)-2H-1,4-benzodioxine-3-carboxylic acid with MolForge

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Related Compounds

5-amino-6-chloro-8-[(1-octylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 23207727
2-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-(1-pentylpiperidin-4-yl)acetamide;hydrochloride
CID 70095433
2-[5-amino-3-[(1-butylpiperidin-4-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl]acetamide
CID 139909477
N-(4-amino-5-chloro-2-methoxyphenyl)-1-hexylpiperidine-4-carboxamide
CID 13216250
[(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
5-amino-6-chloro-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 23366983
4-(4-chlorophenyl)-1-pentylpiperidine
CID 66635369
1-octylpiperidine-4-carboxylic acid
CID 14745626
1-dodecylpiperidine-4-carboxylic acid
CID 62064821
(1-heptylpiperidin-4-yl)-phenylmethanone
CID 72793584
(1-hexylpiperidin-4-yl)-phenylmethanone
CID 21135926
3-(1-hexylpiperidin-4-yl)indol-1-amine
CID 23215958

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-methyl-8-(1-nonylpiperidin-4-yl)-2H-1,4-benzodioxine-3-carboxylic acid?
The IUPAC name of 5-amino-6-chloro-3-methyl-8-(1-nonylpiperidin-4-yl)-2H-1,4-benzodioxine-3-carboxylic acid (CID 67593039) is 5-amino-6-chloro-3-methyl-8-(1-nonylpiperidin-4-yl)-2H-1,4-benzodioxine-3-carboxylic acid.
What is the SMILES notation for 5-amino-6-chloro-3-methyl-8-(1-nonylpiperidin-4-yl)-2H-1,4-benzodioxine-3-carboxylic acid?
The canonical SMILES for 5-amino-6-chloro-3-methyl-8-(1-nonylpiperidin-4-yl)-2H-1,4-benzodioxine-3-carboxylic acid is CCCCCCCCCN1CCC(c2cc(Cl)c(N)c3c2OCC(C)(C(=O)O)O3)CC1.
What is the InChIKey of 5-amino-6-chloro-3-methyl-8-(1-nonylpiperidin-4-yl)-2H-1,4-benzodioxine-3-carboxylic acid?
The InChIKey is CIWLFPBNANYTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClN2O4/c1-3-4-5-6-7-8-9-12-27-13-10-17(11-14-27)18-15-19(25)20(26)22-21(18)30-16-24(2,31-22)23(28)29/h15,17H,3-14,16,26H2,1-2H3,(H,28,29).
What are the key properties of 5-amino-6-chloro-3-methyl-8-(1-nonylpiperidin-4-yl)-2H-1,4-benzodioxine-3-carboxylic acid?
5-amino-6-chloro-3-methyl-8-(1-nonylpiperidin-4-yl)-2H-1,4-benzodioxine-3-carboxylic acid has a molecular weight of 453.02 g/mol, XLogP of 5.47, 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-3-methyl-8-(1-nonylpiperidin-4-yl)-2H-1,4-benzodioxine-3-carboxylic acid is sourced from PubChem (CID 67593039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).