4-(3-methoxycyclobutyl)oxy-1-[5-(3-methoxyprop-1-ynyl)cyclohexa-1,3-dien-1-yl]piperidine

C20H29NO3 — CID 155031168

IUPAC4-(3-methoxycyclobutyl)oxy-1-[5-(3-methoxyprop-1-ynyl)cyclohexa-1,3-dien-1-yl]piperidine
SMILESCOCC#CC1C=CC=C(N2CCC(OC3CC(OC)C3)CC2)C1
InChIInChI=1S/C20H29NO3/c1-22-12-4-6-16-5-3-7-17(13-16)21-10-8-18(9-11-21)24-20-14-19(15-20)23-2/h3,5,7,16,18-20H,8-15H2,1-2H3
InChIKeyMTBIRLAPFZWIQS-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.75
Rot. Bonds5

About 4-(3-methoxycyclobutyl)oxy-1-[5-(3-methoxyprop-1-ynyl)cyclohexa-1,3-dien-1-yl]piperidine

4-(3-methoxycyclobutyl)oxy-1-[5-(3-methoxyprop-1-ynyl)cyclohexa-1,3-dien-1-yl]piperidine (PubChem CID 155031168) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 4-(3-methoxycyclobutyl)oxy-1-[5-(3-methoxyprop-1-ynyl)cyclohexa-1,3-dien-1-yl]piperidine.

Molecular Properties

Compound Name4-(3-methoxycyclobutyl)oxy-1-[5-(3-methoxyprop-1-ynyl)cyclohexa-1,3-dien-1-yl]piperidine
PubChem CID155031168
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name4-(3-methoxycyclobutyl)oxy-1-[5-(3-methoxyprop-1-ynyl)cyclohexa-1,3-dien-1-yl]piperidine
SMILESCOCC#CC1C=CC=C(N2CCC(OC3CC(OC)C3)CC2)C1
InChIInChI=1S/C20H29NO3/c1-22-12-4-6-16-5-3-7-17(13-16)21-10-8-18(9-11-21)24-20-14-19(15-20)23-2/h3,5,7,16,18-20H,8-15H2,1-2H3
InChIKeyMTBIRLAPFZWIQS-UHFFFAOYSA-N
XLogP2.75
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-methoxycyclobutyl)oxy-1-[5-(3-methoxyprop-1-ynyl)cyclohexa-1,3-dien-1-yl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;3-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(3-methoxyprop-1-ynyl)benzonitrile
CID 153330282
ethane;4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-methoxyprop-1-ynyl)pyridine;methoxymethane;propane
CID 142365216
4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-3-methyl-2-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)-2,3-dihydropyridine
CID 162617266
3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-yn-1-ol
CID 142364854
ethane;3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-yn-1-ol
CID 142364853
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;1-[2-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]ethyl]-4-methylpiperazine;methoxymethane;propane
CID 142368331
4-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]-1-phenylpiperidine
CID 70660881
[4-(4-methoxypiperidin-1-yl)phenyl]methanamine;dihydrochloride
CID 166607182
4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-6-(3-methyl-3-propan-2-yloxybut-1-ynyl)pyridine-3-carbonitrile
CID 134579419
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
1-[4-(chloromethyl)phenyl]-3-methoxypyrrolidine
CID 103535515

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxycyclobutyl)oxy-1-[5-(3-methoxyprop-1-ynyl)cyclohexa-1,3-dien-1-yl]piperidine?
The IUPAC name of 4-(3-methoxycyclobutyl)oxy-1-[5-(3-methoxyprop-1-ynyl)cyclohexa-1,3-dien-1-yl]piperidine (CID 155031168) is 4-(3-methoxycyclobutyl)oxy-1-[5-(3-methoxyprop-1-ynyl)cyclohexa-1,3-dien-1-yl]piperidine.
What is the SMILES notation for 4-(3-methoxycyclobutyl)oxy-1-[5-(3-methoxyprop-1-ynyl)cyclohexa-1,3-dien-1-yl]piperidine?
The canonical SMILES for 4-(3-methoxycyclobutyl)oxy-1-[5-(3-methoxyprop-1-ynyl)cyclohexa-1,3-dien-1-yl]piperidine is COCC#CC1C=CC=C(N2CCC(OC3CC(OC)C3)CC2)C1.
What is the InChIKey of 4-(3-methoxycyclobutyl)oxy-1-[5-(3-methoxyprop-1-ynyl)cyclohexa-1,3-dien-1-yl]piperidine?
The InChIKey is MTBIRLAPFZWIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-22-12-4-6-16-5-3-7-17(13-16)21-10-8-18(9-11-21)24-20-14-19(15-20)23-2/h3,5,7,16,18-20H,8-15H2,1-2H3.
What are the key properties of 4-(3-methoxycyclobutyl)oxy-1-[5-(3-methoxyprop-1-ynyl)cyclohexa-1,3-dien-1-yl]piperidine?
4-(3-methoxycyclobutyl)oxy-1-[5-(3-methoxyprop-1-ynyl)cyclohexa-1,3-dien-1-yl]piperidine has a molecular weight of 331.46 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxycyclobutyl)oxy-1-[5-(3-methoxyprop-1-ynyl)cyclohexa-1,3-dien-1-yl]piperidine is sourced from PubChem (CID 155031168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).