1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride

C19H27ClN2O5 — CID 119906864

IUPAC1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
SMILESCC(C(=O)NCCc1ccc2c(c1)OCCO2)N1CCC(C(=O)O)CC1.Cl
InChIInChI=1S/C19H26N2O5.ClH/c1-13(21-8-5-15(6-9-21)19(23)24)18(22)20-7-4-14-2-3-16-17(12-14)26-11-10-25-16;/h2-3,12-13,15H,4-11H2,1H3,(H,20,22)(H,23,24);1H
InChIKeySTMJWLDXKGNVJF-UHFFFAOYSA-N
MW398.89 g/mol
LogP1.72
Rot. Bonds6

About 1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride

1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 119906864) has the molecular formula C19H27ClN2O5 and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID119906864
Molecular FormulaC19H27ClN2O5
Molecular Weight398.89 g/mol
Exact Mass398.16
IUPAC Name1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
SMILESCC(C(=O)NCCc1ccc2c(c1)OCCO2)N1CCC(C(=O)O)CC1.Cl
InChIInChI=1S/C19H26N2O5.ClH/c1-13(21-8-5-15(6-9-21)19(23)24)18(22)20-7-4-14-2-3-16-17(12-14)26-11-10-25-16;/h2-3,12-13,15H,4-11H2,1H3,(H,20,22)(H,23,24);1H
InChIKeySTMJWLDXKGNVJF-UHFFFAOYSA-N
XLogP1.72
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride with MolForge

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Related Compounds

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114897255
1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907684
1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 47216305
1-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-4-carboxamide
CID 9443521
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide
CID 42908832
1-[1-(ethylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 43385831
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide;hydrochloride
CID 119266692
2-(4-benzoylpiperidin-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 55504232
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 120666625
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid
CID 9152135
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(methylamino)acetamide
CID 24694943

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride (CID 119906864) is 1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride is CC(C(=O)NCCc1ccc2c(c1)OCCO2)N1CCC(C(=O)O)CC1.Cl.
What is the InChIKey of 1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is STMJWLDXKGNVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5.ClH/c1-13(21-8-5-15(6-9-21)19(23)24)18(22)20-7-4-14-2-3-16-17(12-14)26-11-10-25-16;/h2-3,12-13,15H,4-11H2,1H3,(H,20,22)(H,23,24);1H.
What are the key properties of 1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride?
1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 398.89 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 119906864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).