ethane;N-methylethanimine;1-methyl-4-[(2Z,4Z)-3-methyl-6-methylideneocta-2,4,7-trien-4-yl]piperidine

C21H38N2 — CID 162360969

IUPACethane;N-methylethanimine;1-methyl-4-[(2Z,4Z)-3-methyl-6-methylideneocta-2,4,7-trien-4-yl]piperidine
SMILESC/C=N/C.C=CC(=C)/C=C(C(\C)=C/C)/C1CCN(C)CC1.CC
InChIInChI=1S/C16H25N.C3H7N.C2H6/c1-6-13(3)12-16(14(4)7-2)15-8-10-17(5)11-9-15;1-3-4-2;1-2/h6-7,12,15H,1,3,8-11H2,2,4-5H3;3H,1-2H3;1-2H3/b14-7-,16-12+;4-3+;
InChIKeyKNPQKDBRAPZMKI-PDVOJGPHSA-N
MW318.55 g/mol
LogP5.70
Rot. Bonds4

About ethane;N-methylethanimine;1-methyl-4-[(2Z,4Z)-3-methyl-6-methylideneocta-2,4,7-trien-4-yl]piperidine

ethane;N-methylethanimine;1-methyl-4-[(2Z,4Z)-3-methyl-6-methylideneocta-2,4,7-trien-4-yl]piperidine (PubChem CID 162360969) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is ethane;N-methylethanimine;1-methyl-4-[(2Z,4Z)-3-methyl-6-methylideneocta-2,4,7-trien-4-yl]piperidine.

Molecular Properties

Compound Nameethane;N-methylethanimine;1-methyl-4-[(2Z,4Z)-3-methyl-6-methylideneocta-2,4,7-trien-4-yl]piperidine
PubChem CID162360969
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Nameethane;N-methylethanimine;1-methyl-4-[(2Z,4Z)-3-methyl-6-methylideneocta-2,4,7-trien-4-yl]piperidine
SMILESC/C=N/C.C=CC(=C)/C=C(C(\C)=C/C)/C1CCN(C)CC1.CC
InChIInChI=1S/C16H25N.C3H7N.C2H6/c1-6-13(3)12-16(14(4)7-2)15-8-10-17(5)11-9-15;1-3-4-2;1-2/h6-7,12,15H,1,3,8-11H2,2,4-5H3;3H,1-2H3;1-2H3/b14-7-,16-12+;4-3+;
InChIKeyKNPQKDBRAPZMKI-PDVOJGPHSA-N
XLogP5.70
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;N-methylethanimine;1-methyl-4-[(2Z,4Z)-3-methyl-6-methylideneocta-2,4,7-trien-4-yl]piperidine with MolForge

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Launch Full Analysis

Related Compounds

N-[(2E,4E)-2-ethenyl-5-fluoro-3-[(1-pent-4-enylpiperidin-4-yl)methyl]penta-2,4-dienyl]methanimine
CID 173967616
4-(3-cyclohexa-2,4-dien-1-ylpropyl)-3,5-dihydro-2H-pyrazine
CID 68261671
(Z,4S,5Z)-5-ethylidene-N,N,4-trimethyl-8-methyliminooct-6-en-1-amine
CID 89839678
N,4,9-trimethyl-N-(4-methyl-5-methyliminopentan-2-yl)deca-3,5-dien-1-amine
CID 123797413
N,3-dimethyl-4-(1-methylpiperidin-4-yl)but-2-en-1-imine
CID 123885206
ethane;4-ethyl-1-methyl-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperidine
CID 141790062
4-(1-Methylpiperidin-4-yl)-1-azacyclohepta-1,3,5,6-tetraene
CID 142032557
ethene;1-[(3Z)-3-ethylhexa-3,5-dienyl]-4-[(3Z,4Z)-5-methyl-3-propylidenehepta-4,6-dienyl]piperidine
CID 142431551
methane;(2Z)-N-methyl-2-(1-methylpiperidin-4-yl)penta-2,4-dien-1-imine
CID 142886822
1-butyl-4-[(2Z)-2-ethenylpenta-2,4-dienyl]piperidine
CID 142939597
ethane;4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-1-methylpiperidine
CID 143142655
(E)-N,3-dimethylhex-4-en-1-imine;methane;1-methylpiperidine
CID 143171835

Frequently Asked Questions

What is the IUPAC name of ethane;N-methylethanimine;1-methyl-4-[(2Z,4Z)-3-methyl-6-methylideneocta-2,4,7-trien-4-yl]piperidine?
The IUPAC name of ethane;N-methylethanimine;1-methyl-4-[(2Z,4Z)-3-methyl-6-methylideneocta-2,4,7-trien-4-yl]piperidine (CID 162360969) is ethane;N-methylethanimine;1-methyl-4-[(2Z,4Z)-3-methyl-6-methylideneocta-2,4,7-trien-4-yl]piperidine.
What is the SMILES notation for ethane;N-methylethanimine;1-methyl-4-[(2Z,4Z)-3-methyl-6-methylideneocta-2,4,7-trien-4-yl]piperidine?
The canonical SMILES for ethane;N-methylethanimine;1-methyl-4-[(2Z,4Z)-3-methyl-6-methylideneocta-2,4,7-trien-4-yl]piperidine is C/C=N/C.C=CC(=C)/C=C(C(\C)=C/C)/C1CCN(C)CC1.CC.
What is the InChIKey of ethane;N-methylethanimine;1-methyl-4-[(2Z,4Z)-3-methyl-6-methylideneocta-2,4,7-trien-4-yl]piperidine?
The InChIKey is KNPQKDBRAPZMKI-PDVOJGPHSA-N. The full InChI is InChI=1S/C16H25N.C3H7N.C2H6/c1-6-13(3)12-16(14(4)7-2)15-8-10-17(5)11-9-15;1-3-4-2;1-2/h6-7,12,15H,1,3,8-11H2,2,4-5H3;3H,1-2H3;1-2H3/b14-7-,16-12+;4-3+;.
What are the key properties of ethane;N-methylethanimine;1-methyl-4-[(2Z,4Z)-3-methyl-6-methylideneocta-2,4,7-trien-4-yl]piperidine?
ethane;N-methylethanimine;1-methyl-4-[(2Z,4Z)-3-methyl-6-methylideneocta-2,4,7-trien-4-yl]piperidine has a molecular weight of 318.55 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methylethanimine;1-methyl-4-[(2Z,4Z)-3-methyl-6-methylideneocta-2,4,7-trien-4-yl]piperidine is sourced from PubChem (CID 162360969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).