1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride

C18H27ClN2O2 — CID 119437274

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)CC1OCCc2ccccc21.Cl
InChIInChI=1S/C18H26N2O2.ClH/c1-13(19)16-8-4-5-10-20(16)18(21)12-17-15-7-3-2-6-14(15)9-11-22-17;/h2-3,6-7,13,16-17H,4-5,8-12,19H2,1H3;1H
InChIKeyPZJDISWXYVLACA-UHFFFAOYSA-N
MW338.88 g/mol
LogP2.84
Rot. Bonds3

About 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride

1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride (PubChem CID 119437274) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride
PubChem CID119437274
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)CC1OCCc2ccccc21.Cl
InChIInChI=1S/C18H26N2O2.ClH/c1-13(19)16-8-4-5-10-20(16)18(21)12-17-15-7-3-2-6-14(15)9-11-22-17;/h2-3,6-7,13,16-17H,4-5,8-12,19H2,1H3;1H
InChIKeyPZJDISWXYVLACA-UHFFFAOYSA-N
XLogP2.84
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 124702915
(2R)-1-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371436
3-[(2R)-1-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]piperidin-2-yl]propanoic acid
CID 124701205
1-(4-aminopiperidin-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 119376371
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone;hydrochloride
CID 119259949
1-[(3S)-3-aminopyrrolidin-1-yl]-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]ethanone
CID 124574483
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-[(2R)-2-methylpiperazin-1-yl]ethanone
CID 124570696
3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one
CID 116553580
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119435335
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone
CID 97072547
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone
CID 96551236

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride (CID 119437274) is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride is CC(N)C1CCCCN1C(=O)CC1OCCc2ccccc21.Cl.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride?
The InChIKey is PZJDISWXYVLACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2.ClH/c1-13(19)16-8-4-5-10-20(16)18(21)12-17-15-7-3-2-6-14(15)9-11-22-17;/h2-3,6-7,13,16-17H,4-5,8-12,19H2,1H3;1H.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride?
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride has a molecular weight of 338.88 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 119437274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).