[4-(1-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone

C17H24N2O2 — CID 63594980

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone
SMILESCC(N)C1CCN(C(=O)C2OCCc3ccccc32)CC1
InChIInChI=1S/C17H24N2O2/c1-12(18)13-6-9-19(10-7-13)17(20)16-15-5-3-2-4-14(15)8-11-21-16/h2-5,12-13,16H,6-11,18H2,1H3
InChIKeyURRXRWSBENUIFT-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.89
Rot. Bonds2

About [4-(1-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone

[4-(1-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone (PubChem CID 63594980) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone
PubChem CID63594980
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone
SMILESCC(N)C1CCN(C(=O)C2OCCc3ccccc32)CC1
InChIInChI=1S/C17H24N2O2/c1-12(18)13-6-9-19(10-7-13)17(20)16-15-5-3-2-4-14(15)8-11-21-16/h2-5,12-13,16H,6-11,18H2,1H3
InChIKeyURRXRWSBENUIFT-UHFFFAOYSA-N
XLogP1.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone
CID 124677546
3,4-dihydro-1H-isochromen-1-yl(morpholin-4-yl)methanone
CID 64592075
(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 79868678
3,4-dihydro-1H-isochromen-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126889247
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 119995078
3,4-dihydro-1H-isochromen-1-yl-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304567
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride
CID 119995077
[(1R)-3,4-dihydro-1H-isochromen-1-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone
CID 124759622
3,4-dihydro-1H-isochromen-1-yl-[4-[(6-ethoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126789176
3,4-dihydro-1H-isochromen-1-yl-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126887984
3,4-dihydro-1H-isochromen-1-yl-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)piperidin-1-yl]methanone
CID 128883561
[3-(2-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride
CID 120727729

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone (CID 63594980) is [4-(1-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone is CC(N)C1CCN(C(=O)C2OCCc3ccccc32)CC1.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone?
The InChIKey is URRXRWSBENUIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12(18)13-6-9-19(10-7-13)17(20)16-15-5-3-2-4-14(15)8-11-21-16/h2-5,12-13,16H,6-11,18H2,1H3.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone?
[4-(1-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone has a molecular weight of 288.39 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone is sourced from PubChem (CID 63594980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).