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'}

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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).