2-cyclohepta-1,4,6-trien-1-yl-1-[(2Z)-2-[(E)-1-methoxyprop-1-enyl]-4-methylpenta-2,4-dienyl]piperidine

C22H31NO — CID 142044157

IUPAC2-cyclohepta-1,4,6-trien-1-yl-1-[(2Z)-2-[(E)-1-methoxyprop-1-enyl]-4-methylpenta-2,4-dienyl]piperidine
SMILESC=C(C)/C=C(CN1CCCCC1C1=CCC=CC=C1)\C(=C/C)OC
InChIInChI=1S/C22H31NO/c1-5-22(24-4)20(16-18(2)3)17-23-15-11-10-14-21(23)19-12-8-6-7-9-13-19/h5-8,12-13,16,21H,2,9-11,14-15,17H2,1,3-4H3/b20-16-,22-5+
InChIKeyASBKZOIAGGPBRL-NRILDKPUSA-N
MW325.50 g/mol
LogP5.34
Rot. Bonds6

About 2-cyclohepta-1,4,6-trien-1-yl-1-[(2Z)-2-[(E)-1-methoxyprop-1-enyl]-4-methylpenta-2,4-dienyl]piperidine

2-cyclohepta-1,4,6-trien-1-yl-1-[(2Z)-2-[(E)-1-methoxyprop-1-enyl]-4-methylpenta-2,4-dienyl]piperidine (PubChem CID 142044157) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is 2-cyclohepta-1,4,6-trien-1-yl-1-[(2Z)-2-[(E)-1-methoxyprop-1-enyl]-4-methylpenta-2,4-dienyl]piperidine.

Molecular Properties

Compound Name2-cyclohepta-1,4,6-trien-1-yl-1-[(2Z)-2-[(E)-1-methoxyprop-1-enyl]-4-methylpenta-2,4-dienyl]piperidine
PubChem CID142044157
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name2-cyclohepta-1,4,6-trien-1-yl-1-[(2Z)-2-[(E)-1-methoxyprop-1-enyl]-4-methylpenta-2,4-dienyl]piperidine
SMILESC=C(C)/C=C(CN1CCCCC1C1=CCC=CC=C1)\C(=C/C)OC
InChIInChI=1S/C22H31NO/c1-5-22(24-4)20(16-18(2)3)17-23-15-11-10-14-21(23)19-12-8-6-7-9-13-19/h5-8,12-13,16,21H,2,9-11,14-15,17H2,1,3-4H3/b20-16-,22-5+
InChIKeyASBKZOIAGGPBRL-NRILDKPUSA-N
XLogP5.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-cyclohepta-1,4,6-trien-1-yl-1-[(2Z)-2-[(E)-1-methoxyprop-1-enyl]-4-methylpenta-2,4-dienyl]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

Pyranoquinolizidine
CID 129805242
7-methoxy-4-methyl-2,3,4a,5-tetrahydro-1H-benzo[f]quinoline
CID 88337608
(3E,5S)-2-methoxy-N,N,4,8-tetramethyl-7-methylidenenona-1,3,8-trien-5-amine
CID 89283347
1-[1-(6-Methoxycyclohexa-1,5-dien-1-yl)ethyl]piperidine
CID 89688746
4-(2-Ethyl-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-methanidylpiperidin-5-ide
CID 91077745
2-methoxy-N,N,4,8-tetramethyl-7-methylidenenona-1,3,8-trien-5-amine
CID 123630450
2-(4-ethoxypenta-2,4-dien-2-yl)-1,5-dimethyl-4-prop-1-enyl-3,6-dihydro-2H-pyridine
CID 123719607
(5Z,6E)-3-cyclohexa-2,4-dien-1-yl-5-ethylidene-6-prop-2-enylidene-1,3-oxazinane
CID 139311618
11-Oxa-2-azatricyclo[6.3.1.02,7]dodeca-8(12),9-diene
CID 141000195
(3E,4Z)-1-ethyl-4-ethylidene-3-(2-methoxyprop-2-enylidene)piperidine
CID 143866535
N-ethyl-1-(3-methoxycyclohexa-1,3-dien-1-yl)-N-methylpropan-1-amine
CID 145352646
ethane;N-[1-(3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-N-methylpropan-1-amine
CID 145352662

Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-1,4,6-trien-1-yl-1-[(2Z)-2-[(E)-1-methoxyprop-1-enyl]-4-methylpenta-2,4-dienyl]piperidine?
The IUPAC name of 2-cyclohepta-1,4,6-trien-1-yl-1-[(2Z)-2-[(E)-1-methoxyprop-1-enyl]-4-methylpenta-2,4-dienyl]piperidine (CID 142044157) is 2-cyclohepta-1,4,6-trien-1-yl-1-[(2Z)-2-[(E)-1-methoxyprop-1-enyl]-4-methylpenta-2,4-dienyl]piperidine.
What is the SMILES notation for 2-cyclohepta-1,4,6-trien-1-yl-1-[(2Z)-2-[(E)-1-methoxyprop-1-enyl]-4-methylpenta-2,4-dienyl]piperidine?
The canonical SMILES for 2-cyclohepta-1,4,6-trien-1-yl-1-[(2Z)-2-[(E)-1-methoxyprop-1-enyl]-4-methylpenta-2,4-dienyl]piperidine is C=C(C)/C=C(CN1CCCCC1C1=CCC=CC=C1)\C(=C/C)OC.
What is the InChIKey of 2-cyclohepta-1,4,6-trien-1-yl-1-[(2Z)-2-[(E)-1-methoxyprop-1-enyl]-4-methylpenta-2,4-dienyl]piperidine?
The InChIKey is ASBKZOIAGGPBRL-NRILDKPUSA-N. The full InChI is InChI=1S/C22H31NO/c1-5-22(24-4)20(16-18(2)3)17-23-15-11-10-14-21(23)19-12-8-6-7-9-13-19/h5-8,12-13,16,21H,2,9-11,14-15,17H2,1,3-4H3/b20-16-,22-5+.
What are the key properties of 2-cyclohepta-1,4,6-trien-1-yl-1-[(2Z)-2-[(E)-1-methoxyprop-1-enyl]-4-methylpenta-2,4-dienyl]piperidine?
2-cyclohepta-1,4,6-trien-1-yl-1-[(2Z)-2-[(E)-1-methoxyprop-1-enyl]-4-methylpenta-2,4-dienyl]piperidine has a molecular weight of 325.50 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-1,4,6-trien-1-yl-1-[(2Z)-2-[(E)-1-methoxyprop-1-enyl]-4-methylpenta-2,4-dienyl]piperidine is sourced from PubChem (CID 142044157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).