ethane;1-[4-[(4-hex-3-ynoxypiperidin-1-yl)methyl]cyclohexyl]propan-1-one

C23H41NO2 — CID 176683543

IUPACethane;1-[4-[(4-hex-3-ynoxypiperidin-1-yl)methyl]cyclohexyl]propan-1-one
SMILESCC.CCC#CCCOC1CCN(CC2CCC(C(=O)CC)CC2)CC1
InChIInChI=1S/C21H35NO2.C2H6/c1-3-5-6-7-16-24-20-12-14-22(15-13-20)17-18-8-10-19(11-9-18)21(23)4-2;1-2/h18-20H,3-4,7-17H2,1-2H3;1-2H3
InChIKeyWPIXCAHKAOONNV-UHFFFAOYSA-N
MW363.59 g/mol
LogP5.08
Rot. Bonds7

About ethane;1-[4-[(4-hex-3-ynoxypiperidin-1-yl)methyl]cyclohexyl]propan-1-one

ethane;1-[4-[(4-hex-3-ynoxypiperidin-1-yl)methyl]cyclohexyl]propan-1-one (PubChem CID 176683543) has the molecular formula C23H41NO2 and a molecular weight of 363.59 g/mol. Its IUPAC name is ethane;1-[4-[(4-hex-3-ynoxypiperidin-1-yl)methyl]cyclohexyl]propan-1-one.

Molecular Properties

Compound Nameethane;1-[4-[(4-hex-3-ynoxypiperidin-1-yl)methyl]cyclohexyl]propan-1-one
PubChem CID176683543
Molecular FormulaC23H41NO2
Molecular Weight363.59 g/mol
Exact Mass363.31
IUPAC Nameethane;1-[4-[(4-hex-3-ynoxypiperidin-1-yl)methyl]cyclohexyl]propan-1-one
SMILESCC.CCC#CCCOC1CCN(CC2CCC(C(=O)CC)CC2)CC1
InChIInChI=1S/C21H35NO2.C2H6/c1-3-5-6-7-16-24-20-12-14-22(15-13-20)17-18-8-10-19(11-9-18)21(23)4-2;1-2/h18-20H,3-4,7-17H2,1-2H3;1-2H3
InChIKeyWPIXCAHKAOONNV-UHFFFAOYSA-N
XLogP5.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]propan-1-one
CID 167284458
[4-[(4-ethoxypiperidin-1-yl)methyl]cyclohexyl]methanamine
CID 79527221
4-(2-bromoethoxy)-1-propylpiperidine
CID 82691689
4-ethoxy-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidine
CID 171070473
1-[(4-propoxycyclohexyl)methyl]piperazine
CID 170953587
1-[4-[[4-(4-ethylpyrazol-1-yl)piperidin-1-yl]methyl]cyclohexyl]propan-1-one
CID 155739865
ethane;4-propoxy-1-propylpiperidine
CID 156867917
ethane;4-(2-methoxyethoxy)-1-propylpiperidine
CID 156885231
3-(1-but-2-ynylpiperidin-4-yl)oxypropanoic acid
CID 63903229
3-(4-ethoxycyclohexyl)oxy-N-(4-propanoylcyclohexyl)propanamide
CID 167464210
1-(4-ethoxypiperidin-1-yl)propan-1-one
CID 53016317
ethane;1-[4-[(4-ethylpiperidin-1-yl)methyl]piperidin-1-yl]propan-2-one
CID 178000200

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[(4-hex-3-ynoxypiperidin-1-yl)methyl]cyclohexyl]propan-1-one?
The IUPAC name of ethane;1-[4-[(4-hex-3-ynoxypiperidin-1-yl)methyl]cyclohexyl]propan-1-one (CID 176683543) is ethane;1-[4-[(4-hex-3-ynoxypiperidin-1-yl)methyl]cyclohexyl]propan-1-one.
What is the SMILES notation for ethane;1-[4-[(4-hex-3-ynoxypiperidin-1-yl)methyl]cyclohexyl]propan-1-one?
The canonical SMILES for ethane;1-[4-[(4-hex-3-ynoxypiperidin-1-yl)methyl]cyclohexyl]propan-1-one is CC.CCC#CCCOC1CCN(CC2CCC(C(=O)CC)CC2)CC1.
What is the InChIKey of ethane;1-[4-[(4-hex-3-ynoxypiperidin-1-yl)methyl]cyclohexyl]propan-1-one?
The InChIKey is WPIXCAHKAOONNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2.C2H6/c1-3-5-6-7-16-24-20-12-14-22(15-13-20)17-18-8-10-19(11-9-18)21(23)4-2;1-2/h18-20H,3-4,7-17H2,1-2H3;1-2H3.
What are the key properties of ethane;1-[4-[(4-hex-3-ynoxypiperidin-1-yl)methyl]cyclohexyl]propan-1-one?
ethane;1-[4-[(4-hex-3-ynoxypiperidin-1-yl)methyl]cyclohexyl]propan-1-one has a molecular weight of 363.59 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-[(4-hex-3-ynoxypiperidin-1-yl)methyl]cyclohexyl]propan-1-one is sourced from PubChem (CID 176683543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).