ethane;3-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(3-methoxyprop-1-ynyl)benzonitrile

C29H50N2O3 — CID 153330282

IUPACethane;3-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(3-methoxyprop-1-ynyl)benzonitrile
SMILESCC.CC.CC.CC.COCC#Cc1cc(C#N)cc(N2CCC(OC3CC(OC)C3)CC2)c1
InChIInChI=1S/C21H26N2O3.4C2H6/c1-24-9-3-4-16-10-17(15-22)12-18(11-16)23-7-5-19(6-8-23)26-21-13-20(14-21)25-2;4*1-2/h10-12,19-21H,5-9,13-14H2,1-2H3;4*1-2H3
InChIKeyUMZLIWDZHUJSEZ-UHFFFAOYSA-N
MW474.73 g/mol
LogP6.82
Rot. Bonds5

About ethane;3-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(3-methoxyprop-1-ynyl)benzonitrile

ethane;3-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(3-methoxyprop-1-ynyl)benzonitrile (PubChem CID 153330282) has the molecular formula C29H50N2O3 and a molecular weight of 474.73 g/mol. Its IUPAC name is ethane;3-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(3-methoxyprop-1-ynyl)benzonitrile.

Molecular Properties

Compound Nameethane;3-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(3-methoxyprop-1-ynyl)benzonitrile
PubChem CID153330282
Molecular FormulaC29H50N2O3
Molecular Weight474.73 g/mol
Exact Mass474.38
IUPAC Nameethane;3-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(3-methoxyprop-1-ynyl)benzonitrile
SMILESCC.CC.CC.CC.COCC#Cc1cc(C#N)cc(N2CCC(OC3CC(OC)C3)CC2)c1
InChIInChI=1S/C21H26N2O3.4C2H6/c1-24-9-3-4-16-10-17(15-22)12-18(11-16)23-7-5-19(6-8-23)26-21-13-20(14-21)25-2;4*1-2/h10-12,19-21H,5-9,13-14H2,1-2H3;4*1-2H3
InChIKeyUMZLIWDZHUJSEZ-UHFFFAOYSA-N
XLogP6.82
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-5-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile
CID 134488953
ethane;4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-methoxyprop-1-ynyl)pyridine;methoxymethane;propane
CID 142365216
4-(3-methoxycyclobutyl)oxy-1-[5-(3-methoxyprop-1-ynyl)cyclohexa-1,3-dien-1-yl]piperidine
CID 155031168
2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile
CID 134492555
2-chloro-6-(4-methoxypiperidin-1-yl)pyridine-4-carbonitrile
CID 83073102
ethane;3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-yn-1-ol
CID 142364853
3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile
CID 102957756
3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile
CID 43518180
3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-yn-1-ol
CID 142364854
3-fluoro-5-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile
CID 114221042
1-[4-(3-methoxycyclobutyl)oxycyclohexyl]-3-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)benzene
CID 134579417
4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-6-(3-methyl-3-propan-2-yloxybut-1-ynyl)pyridine-3-carbonitrile
CID 134579419

Frequently Asked Questions

What is the IUPAC name of ethane;3-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(3-methoxyprop-1-ynyl)benzonitrile?
The IUPAC name of ethane;3-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(3-methoxyprop-1-ynyl)benzonitrile (CID 153330282) is ethane;3-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(3-methoxyprop-1-ynyl)benzonitrile.
What is the SMILES notation for ethane;3-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(3-methoxyprop-1-ynyl)benzonitrile?
The canonical SMILES for ethane;3-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(3-methoxyprop-1-ynyl)benzonitrile is CC.CC.CC.CC.COCC#Cc1cc(C#N)cc(N2CCC(OC3CC(OC)C3)CC2)c1.
What is the InChIKey of ethane;3-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(3-methoxyprop-1-ynyl)benzonitrile?
The InChIKey is UMZLIWDZHUJSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.4C2H6/c1-24-9-3-4-16-10-17(15-22)12-18(11-16)23-7-5-19(6-8-23)26-21-13-20(14-21)25-2;4*1-2/h10-12,19-21H,5-9,13-14H2,1-2H3;4*1-2H3.
What are the key properties of ethane;3-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(3-methoxyprop-1-ynyl)benzonitrile?
ethane;3-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(3-methoxyprop-1-ynyl)benzonitrile has a molecular weight of 474.73 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(3-methoxyprop-1-ynyl)benzonitrile is sourced from PubChem (CID 153330282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).