(3S,4E)-4-ethylidene-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine

C13H25NO — CID 177010242

IUPAC(3S,4E)-4-ethylidene-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine
SMILESC/C=C1\CCN(C)C[C@@]1(C)COC(C)C
InChIInChI=1S/C13H25NO/c1-6-12-7-8-14(5)9-13(12,4)10-15-11(2)3/h6,11H,7-10H2,1-5H3/b12-6+/t13-/m0/s1
InChIKeyNTMJFRMSTZDQMY-UWUHSAQLSA-N
MW211.35 g/mol
LogP2.70
Rot. Bonds3

About (3S,4E)-4-ethylidene-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine

(3S,4E)-4-ethylidene-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine (PubChem CID 177010242) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (3S,4E)-4-ethylidene-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine.

Molecular Properties

Compound Name(3S,4E)-4-ethylidene-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine
PubChem CID177010242
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(3S,4E)-4-ethylidene-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine
SMILESC/C=C1\CCN(C)C[C@@]1(C)COC(C)C
InChIInChI=1S/C13H25NO/c1-6-12-7-8-14(5)9-13(12,4)10-15-11(2)3/h6,11H,7-10H2,1-5H3/b12-6+/t13-/m0/s1
InChIKeyNTMJFRMSTZDQMY-UWUHSAQLSA-N
XLogP2.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4E)-4-ethylidene-1,3-dimethyl-3-(propan-2-yloxymethyl)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

(4E)-4-(fluoromethylidene)-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine
CID 176568100
(4E)-4-(fluoromethylidene)-3-(methoxymethyl)-1,3-dimethylpiperidine
CID 176568541
(3S,4E)-4-(fluoromethylidene)-3-(methoxymethyl)-1,3-dimethylpiperidine
CID 176661082
(4E)-3-(ethoxymethyl)-4-(fluoromethylidene)-1,3-dimethylpiperidine
CID 176926490
(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methyl-3-(propan-2-yloxymethyl)piperidine
CID 177009152
(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-(methoxymethyl)-3-methylpiperidine
CID 177009232
(3S,4E)-3-(ethoxymethyl)-4-(fluoromethylidene)-1,3-dimethylpiperidine
CID 177009678
(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methyl-3-(prop-1-en-2-yloxymethyl)piperidine
CID 177009740
(3S,4E)-4-(fluoromethylidene)-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine
CID 177009945
ethane;(4E)-4-(fluoromethylidene)-3-(methoxymethyl)-1,3-dimethylpiperidine
CID 176927642
(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-(methoxymethyl)-3-methylpiperidine;methane
CID 177009231
(3S,4E)-4-ethylidene-3-methyl-3-(propan-2-yloxymethyl)piperidine
CID 177009299

Frequently Asked Questions

What is the IUPAC name of (3S,4E)-4-ethylidene-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine?
The IUPAC name of (3S,4E)-4-ethylidene-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine (CID 177010242) is (3S,4E)-4-ethylidene-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine.
What is the SMILES notation for (3S,4E)-4-ethylidene-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine?
The canonical SMILES for (3S,4E)-4-ethylidene-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine is C/C=C1\CCN(C)C[C@@]1(C)COC(C)C.
What is the InChIKey of (3S,4E)-4-ethylidene-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine?
The InChIKey is NTMJFRMSTZDQMY-UWUHSAQLSA-N. The full InChI is InChI=1S/C13H25NO/c1-6-12-7-8-14(5)9-13(12,4)10-15-11(2)3/h6,11H,7-10H2,1-5H3/b12-6+/t13-/m0/s1.
What are the key properties of (3S,4E)-4-ethylidene-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine?
(3S,4E)-4-ethylidene-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine has a molecular weight of 211.35 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E)-4-ethylidene-1,3-dimethyl-3-(propan-2-yloxymethyl)piperidine is sourced from PubChem (CID 177010242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).