(E)-3-chloro-2-[1-(4-methoxypiperidin-1-yl)ethenyl]-N-propan-2-ylbut-2-en-1-amine

C15H27ClN2O — CID 144862358

IUPAC(E)-3-chloro-2-[1-(4-methoxypiperidin-1-yl)ethenyl]-N-propan-2-ylbut-2-en-1-amine
SMILESC=C(/C(CNC(C)C)=C(\C)Cl)N1CCC(OC)CC1
InChIInChI=1S/C15H27ClN2O/c1-11(2)17-10-15(12(3)16)13(4)18-8-6-14(19-5)7-9-18/h11,14,17H,4,6-10H2,1-3,5H3/b15-12+
InChIKeyWJRLYNDOFAFZRE-NTCAYCPXSA-N
MW286.85 g/mol
LogP3.12
Rot. Bonds6

About (E)-3-chloro-2-[1-(4-methoxypiperidin-1-yl)ethenyl]-N-propan-2-ylbut-2-en-1-amine

(E)-3-chloro-2-[1-(4-methoxypiperidin-1-yl)ethenyl]-N-propan-2-ylbut-2-en-1-amine (PubChem CID 144862358) has the molecular formula C15H27ClN2O and a molecular weight of 286.85 g/mol. Its IUPAC name is (E)-3-chloro-2-[1-(4-methoxypiperidin-1-yl)ethenyl]-N-propan-2-ylbut-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-2-[1-(4-methoxypiperidin-1-yl)ethenyl]-N-propan-2-ylbut-2-en-1-amine
PubChem CID144862358
Molecular FormulaC15H27ClN2O
Molecular Weight286.85 g/mol
Exact Mass286.18
IUPAC Name(E)-3-chloro-2-[1-(4-methoxypiperidin-1-yl)ethenyl]-N-propan-2-ylbut-2-en-1-amine
SMILESC=C(/C(CNC(C)C)=C(\C)Cl)N1CCC(OC)CC1
InChIInChI=1S/C15H27ClN2O/c1-11(2)17-10-15(12(3)16)13(4)18-8-6-14(19-5)7-9-18/h11,14,17H,4,6-10H2,1-3,5H3/b15-12+
InChIKeyWJRLYNDOFAFZRE-NTCAYCPXSA-N
XLogP3.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.85
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-Methoxypiperidin-1-yl)methyl]-6-methyl-1,2-dihydropyridine
CID 134406258
1-[(3Z)-3-[(propan-2-ylamino)methyl]penta-1,3-dien-2-yl]piperidin-4-ol
CID 144862322

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-2-[1-(4-methoxypiperidin-1-yl)ethenyl]-N-propan-2-ylbut-2-en-1-amine?
The IUPAC name of (E)-3-chloro-2-[1-(4-methoxypiperidin-1-yl)ethenyl]-N-propan-2-ylbut-2-en-1-amine (CID 144862358) is (E)-3-chloro-2-[1-(4-methoxypiperidin-1-yl)ethenyl]-N-propan-2-ylbut-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-2-[1-(4-methoxypiperidin-1-yl)ethenyl]-N-propan-2-ylbut-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-2-[1-(4-methoxypiperidin-1-yl)ethenyl]-N-propan-2-ylbut-2-en-1-amine is C=C(/C(CNC(C)C)=C(\C)Cl)N1CCC(OC)CC1.
What is the InChIKey of (E)-3-chloro-2-[1-(4-methoxypiperidin-1-yl)ethenyl]-N-propan-2-ylbut-2-en-1-amine?
The InChIKey is WJRLYNDOFAFZRE-NTCAYCPXSA-N. The full InChI is InChI=1S/C15H27ClN2O/c1-11(2)17-10-15(12(3)16)13(4)18-8-6-14(19-5)7-9-18/h11,14,17H,4,6-10H2,1-3,5H3/b15-12+.
What are the key properties of (E)-3-chloro-2-[1-(4-methoxypiperidin-1-yl)ethenyl]-N-propan-2-ylbut-2-en-1-amine?
(E)-3-chloro-2-[1-(4-methoxypiperidin-1-yl)ethenyl]-N-propan-2-ylbut-2-en-1-amine has a molecular weight of 286.85 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-2-[1-(4-methoxypiperidin-1-yl)ethenyl]-N-propan-2-ylbut-2-en-1-amine is sourced from PubChem (CID 144862358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).