1-[1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylazetidin-3-yl]piperidine

C16H26N2 — CID 139456189

IUPAC1-[1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylazetidin-3-yl]piperidine
SMILESC=C/C=C\C=C(/C)N1CC(C)(N2CCCCC2)C1
InChIInChI=1S/C16H26N2/c1-4-5-7-10-15(2)17-13-16(3,14-17)18-11-8-6-9-12-18/h4-5,7,10H,1,6,8-9,11-14H2,2-3H3/b7-5-,15-10+
InChIKeyRYZDBPRIILSLGR-VHLXWLPASA-N
MW246.40 g/mol
LogP3.19
Rot. Bonds4

About 1-[1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylazetidin-3-yl]piperidine

1-[1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylazetidin-3-yl]piperidine (PubChem CID 139456189) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-[1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylazetidin-3-yl]piperidine.

Molecular Properties

Compound Name1-[1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylazetidin-3-yl]piperidine
PubChem CID139456189
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name1-[1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylazetidin-3-yl]piperidine
SMILESC=C/C=C\C=C(/C)N1CC(C)(N2CCCCC2)C1
InChIInChI=1S/C16H26N2/c1-4-5-7-10-15(2)17-13-16(3,14-17)18-11-8-6-9-12-18/h4-5,7,10H,1,6,8-9,11-14H2,2-3H3/b7-5-,15-10+
InChIKeyRYZDBPRIILSLGR-VHLXWLPASA-N
XLogP3.19
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylpentan-2-yl)-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]piperazine
CID 169567939
ethane;3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
CID 176937508
1-[(3Z)-hexa-1,3,5-trien-2-yl]-4-pentylpiperazine
CID 143071759
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
CID 176937509

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylazetidin-3-yl]piperidine?
The IUPAC name of 1-[1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylazetidin-3-yl]piperidine (CID 139456189) is 1-[1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylazetidin-3-yl]piperidine.
What is the SMILES notation for 1-[1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylazetidin-3-yl]piperidine?
The canonical SMILES for 1-[1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylazetidin-3-yl]piperidine is C=C/C=C\C=C(/C)N1CC(C)(N2CCCCC2)C1.
What is the InChIKey of 1-[1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylazetidin-3-yl]piperidine?
The InChIKey is RYZDBPRIILSLGR-VHLXWLPASA-N. The full InChI is InChI=1S/C16H26N2/c1-4-5-7-10-15(2)17-13-16(3,14-17)18-11-8-6-9-12-18/h4-5,7,10H,1,6,8-9,11-14H2,2-3H3/b7-5-,15-10+.
What are the key properties of 1-[1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylazetidin-3-yl]piperidine?
1-[1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylazetidin-3-yl]piperidine has a molecular weight of 246.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylazetidin-3-yl]piperidine is sourced from PubChem (CID 139456189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).