ethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline

C22H38N2O — CID 142171690

IUPACethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCC.CC(C)N1CCc2ccc(OCCCN3CCCCC3)cc2C1
InChIInChI=1S/C20H32N2O.C2H6/c1-17(2)22-13-9-18-7-8-20(15-19(18)16-22)23-14-6-12-21-10-4-3-5-11-21;1-2/h7-8,15,17H,3-6,9-14,16H2,1-2H3;1-2H3
InChIKeyMMNHCXPVDLOKQD-UHFFFAOYSA-N
MW346.56 g/mol
LogP4.73
Rot. Bonds6

About ethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline

ethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 142171690) has the molecular formula C22H38N2O and a molecular weight of 346.56 g/mol. Its IUPAC name is ethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Nameethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
PubChem CID142171690
Molecular FormulaC22H38N2O
Molecular Weight346.56 g/mol
Exact Mass346.30
IUPAC Nameethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCC.CC(C)N1CCc2ccc(OCCCN3CCCCC3)cc2C1
InChIInChI=1S/C20H32N2O.C2H6/c1-17(2)22-13-9-18-7-8-20(15-19(18)16-22)23-14-6-12-21-10-4-3-5-11-21;1-2/h7-8,15,17H,3-6,9-14,16H2,1-2H3;1-2H3
InChIKeyMMNHCXPVDLOKQD-UHFFFAOYSA-N
XLogP4.73
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(2-piperidin-1-ylethoxy)-2-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine
CID 10430411
2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline
CID 142171872
tert-butyl 7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59640456
3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 10429768
3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 58627735
7-[3-[4-(2-methylphenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
CID 21108107
7-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propoxy]-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
CID 21108122
4-[[7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzonitrile
CID 59640602
1-[3-[(8-methylidene-6,7-dihydro-5H-naphthalen-2-yl)oxy]propyl]piperidine
CID 142171774
1-[3-(3,4-dihydro-2H-chromen-7-yloxy)propyl]piperidine
CID 141195419
(5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 59640618
9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 143379957

Frequently Asked Questions

What is the IUPAC name of ethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of ethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline (CID 142171690) is ethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for ethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for ethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline is CC.CC(C)N1CCc2ccc(OCCCN3CCCCC3)cc2C1.
What is the InChIKey of ethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is MMNHCXPVDLOKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O.C2H6/c1-17(2)22-13-9-18-7-8-20(15-19(18)16-22)23-14-6-12-21-10-4-3-5-11-21;1-2/h7-8,15,17H,3-6,9-14,16H2,1-2H3;1-2H3.
What are the key properties of ethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline?
ethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 346.56 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 142171690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).