(3E,4Z,5S)-4-ethylidene-3-(2-methoxyethylidene)-1-methyl-5-[4-(2-methylphenyl)but-1-en-2-yl]piperidine

C22H31NO — CID 143907135

IUPAC(3E,4Z,5S)-4-ethylidene-3-(2-methoxyethylidene)-1-methyl-5-[4-(2-methylphenyl)but-1-en-2-yl]piperidine
SMILESC=C(CCc1ccccc1C)[C@@H]1CN(C)CC(=C/COC)/C1=C\C
InChIInChI=1S/C22H31NO/c1-6-21-20(13-14-24-5)15-23(4)16-22(21)18(3)11-12-19-10-8-7-9-17(19)2/h6-10,13,22H,3,11-12,14-16H2,1-2,4-5H3/b20-13-,21-6+/t22-/m0/s1
InChIKeyKYTBAJBNOJTOIS-PGHOPIAOSA-N
MW325.50 g/mol
LogP4.56
Rot. Bonds6

About (3E,4Z,5S)-4-ethylidene-3-(2-methoxyethylidene)-1-methyl-5-[4-(2-methylphenyl)but-1-en-2-yl]piperidine

(3E,4Z,5S)-4-ethylidene-3-(2-methoxyethylidene)-1-methyl-5-[4-(2-methylphenyl)but-1-en-2-yl]piperidine (PubChem CID 143907135) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is (3E,4Z,5S)-4-ethylidene-3-(2-methoxyethylidene)-1-methyl-5-[4-(2-methylphenyl)but-1-en-2-yl]piperidine.

Molecular Properties

Compound Name(3E,4Z,5S)-4-ethylidene-3-(2-methoxyethylidene)-1-methyl-5-[4-(2-methylphenyl)but-1-en-2-yl]piperidine
PubChem CID143907135
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name(3E,4Z,5S)-4-ethylidene-3-(2-methoxyethylidene)-1-methyl-5-[4-(2-methylphenyl)but-1-en-2-yl]piperidine
SMILESC=C(CCc1ccccc1C)[C@@H]1CN(C)CC(=C/COC)/C1=C\C
InChIInChI=1S/C22H31NO/c1-6-21-20(13-14-24-5)15-23(4)16-22(21)18(3)11-12-19-10-8-7-9-17(19)2/h6-10,13,22H,3,11-12,14-16H2,1-2,4-5H3/b20-13-,21-6+/t22-/m0/s1
InChIKeyKYTBAJBNOJTOIS-PGHOPIAOSA-N
XLogP4.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromobut-3-enyl)-2-methylbenzene
CID 24721733
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CID 79411304
6-methyl-1-(2-methylphenyl)hept-6-en-3-one
CID 105129887
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 114509852
1,5-bis(2-methylphenyl)pentan-3-one
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CID 145362481
1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one
CID 70704394
1-cyclopropyl-3-(2-methylphenyl)propan-1-one
CID 24725657
1-methyl-2-[2-(2-methylphenyl)ethyl]benzene;2-methylprop-2-en-1-ol
CID 169131564
ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 110756038
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[2-(2-methylphenyl)ethyl]piperidine-3,4,5-triol
CID 157039383
1-[(3Z)-3-ethenyl-4-methylhexa-3,5-dienyl]-2-methylbenzene
CID 170954557

Frequently Asked Questions

What is the IUPAC name of (3E,4Z,5S)-4-ethylidene-3-(2-methoxyethylidene)-1-methyl-5-[4-(2-methylphenyl)but-1-en-2-yl]piperidine?
The IUPAC name of (3E,4Z,5S)-4-ethylidene-3-(2-methoxyethylidene)-1-methyl-5-[4-(2-methylphenyl)but-1-en-2-yl]piperidine (CID 143907135) is (3E,4Z,5S)-4-ethylidene-3-(2-methoxyethylidene)-1-methyl-5-[4-(2-methylphenyl)but-1-en-2-yl]piperidine.
What is the SMILES notation for (3E,4Z,5S)-4-ethylidene-3-(2-methoxyethylidene)-1-methyl-5-[4-(2-methylphenyl)but-1-en-2-yl]piperidine?
The canonical SMILES for (3E,4Z,5S)-4-ethylidene-3-(2-methoxyethylidene)-1-methyl-5-[4-(2-methylphenyl)but-1-en-2-yl]piperidine is C=C(CCc1ccccc1C)[C@@H]1CN(C)CC(=C/COC)/C1=C\C.
What is the InChIKey of (3E,4Z,5S)-4-ethylidene-3-(2-methoxyethylidene)-1-methyl-5-[4-(2-methylphenyl)but-1-en-2-yl]piperidine?
The InChIKey is KYTBAJBNOJTOIS-PGHOPIAOSA-N. The full InChI is InChI=1S/C22H31NO/c1-6-21-20(13-14-24-5)15-23(4)16-22(21)18(3)11-12-19-10-8-7-9-17(19)2/h6-10,13,22H,3,11-12,14-16H2,1-2,4-5H3/b20-13-,21-6+/t22-/m0/s1.
What are the key properties of (3E,4Z,5S)-4-ethylidene-3-(2-methoxyethylidene)-1-methyl-5-[4-(2-methylphenyl)but-1-en-2-yl]piperidine?
(3E,4Z,5S)-4-ethylidene-3-(2-methoxyethylidene)-1-methyl-5-[4-(2-methylphenyl)but-1-en-2-yl]piperidine has a molecular weight of 325.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z,5S)-4-ethylidene-3-(2-methoxyethylidene)-1-methyl-5-[4-(2-methylphenyl)but-1-en-2-yl]piperidine is sourced from PubChem (CID 143907135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).