4-methyl-4-(2,3,6,7-tetrahydrooxepin-4-yl)piperidine

C12H21NO — CID 143979494

IUPAC4-methyl-4-(2,3,6,7-tetrahydrooxepin-4-yl)piperidine
SMILESCC1(C2=CCCOCC2)CCNCC1
InChIInChI=1S/C12H21NO/c1-12(5-7-13-8-6-12)11-3-2-9-14-10-4-11/h3,13H,2,4-10H2,1H3
InChIKeyVICLHXLRLJTBLE-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.11
Rot. Bonds1

About 4-methyl-4-(2,3,6,7-tetrahydrooxepin-4-yl)piperidine

4-methyl-4-(2,3,6,7-tetrahydrooxepin-4-yl)piperidine (PubChem CID 143979494) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-methyl-4-(2,3,6,7-tetrahydrooxepin-4-yl)piperidine.

Molecular Properties

Compound Name4-methyl-4-(2,3,6,7-tetrahydrooxepin-4-yl)piperidine
PubChem CID143979494
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name4-methyl-4-(2,3,6,7-tetrahydrooxepin-4-yl)piperidine
SMILESCC1(C2=CCCOCC2)CCNCC1
InChIInChI=1S/C12H21NO/c1-12(5-7-13-8-6-12)11-3-2-9-14-10-4-11/h3,13H,2,4-10H2,1H3
InChIKeyVICLHXLRLJTBLE-UHFFFAOYSA-N
XLogP2.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-4-(2,3,6,7-tetrahydrooxepin-4-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

4-methyl-N-[4-(oxan-4-ylidene)butyl]hexan-2-amine
CID 123759937
3-methyl-N-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propyl]butan-1-amine
CID 143543991
4-(Cyclohexa-1,5-dien-1-ylmethyl)-4-(methoxymethyl)piperidine
CID 145601329
4-[(Z)-4,4-dimethylpent-2-en-3-yl]-N-ethyloxan-4-amine
CID 154952981
4-[2-[(2S,7R)-2,7-dimethyl-2,3,6,7-tetrahydrooxepin-4-yl]ethyl]-4-methylpiperidine
CID 156519250
7-Methylidene-5-(oxan-4-yl)-1,2,3,6-tetrahydroazepine
CID 164873417
(3S,4E)-4-ethylidene-3-methyl-3-(propan-2-yloxymethyl)piperidine
CID 177009299
4-methyl-5-(oxan-4-yl)-N-propylpent-3-en-1-amine
CID 79597956
N-ethyl-4-methyl-5-(oxan-4-yl)pent-3-en-1-amine
CID 79599240
N,4-dimethyl-5-(oxan-4-yl)pent-3-en-1-amine
CID 79599339
4-methyl-N-(2-methylpropyl)-5-(oxan-4-yl)pent-3-en-1-amine
CID 79607983
2-(cyclopenten-1-yl)-N-[(4-methyloxan-4-yl)methyl]ethanamine
CID 104586579

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(2,3,6,7-tetrahydrooxepin-4-yl)piperidine?
The IUPAC name of 4-methyl-4-(2,3,6,7-tetrahydrooxepin-4-yl)piperidine (CID 143979494) is 4-methyl-4-(2,3,6,7-tetrahydrooxepin-4-yl)piperidine.
What is the SMILES notation for 4-methyl-4-(2,3,6,7-tetrahydrooxepin-4-yl)piperidine?
The canonical SMILES for 4-methyl-4-(2,3,6,7-tetrahydrooxepin-4-yl)piperidine is CC1(C2=CCCOCC2)CCNCC1.
What is the InChIKey of 4-methyl-4-(2,3,6,7-tetrahydrooxepin-4-yl)piperidine?
The InChIKey is VICLHXLRLJTBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-12(5-7-13-8-6-12)11-3-2-9-14-10-4-11/h3,13H,2,4-10H2,1H3.
What are the key properties of 4-methyl-4-(2,3,6,7-tetrahydrooxepin-4-yl)piperidine?
4-methyl-4-(2,3,6,7-tetrahydrooxepin-4-yl)piperidine has a molecular weight of 195.31 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(2,3,6,7-tetrahydrooxepin-4-yl)piperidine is sourced from PubChem (CID 143979494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).