ethane;N-methyl-3-[4-[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienyl]piperazin-1-yl]prop-1-en-2-amine

C21H39N3 — CID 142386338

IUPACethane;N-methyl-3-[4-[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienyl]piperazin-1-yl]prop-1-en-2-amine
SMILESC=C/C=C(\C=C/C)CCCCN1CCN(CC(=C)NC)CC1.CC
InChIInChI=1S/C19H33N3.C2H6/c1-5-9-19(10-6-2)11-7-8-12-21-13-15-22(16-14-21)17-18(3)20-4;1-2/h5-6,9-10,20H,1,3,7-8,11-17H2,2,4H3;1-2H3/b10-6-,19-9+;
InChIKeyIRVUEGCKGZKHQL-NTSFVJHFSA-N
MW333.56 g/mol
LogP4.22
Rot. Bonds10

About ethane;N-methyl-3-[4-[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienyl]piperazin-1-yl]prop-1-en-2-amine

ethane;N-methyl-3-[4-[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienyl]piperazin-1-yl]prop-1-en-2-amine (PubChem CID 142386338) has the molecular formula C21H39N3 and a molecular weight of 333.56 g/mol. Its IUPAC name is ethane;N-methyl-3-[4-[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienyl]piperazin-1-yl]prop-1-en-2-amine.

Molecular Properties

Compound Nameethane;N-methyl-3-[4-[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienyl]piperazin-1-yl]prop-1-en-2-amine
PubChem CID142386338
Molecular FormulaC21H39N3
Molecular Weight333.56 g/mol
Exact Mass333.31
IUPAC Nameethane;N-methyl-3-[4-[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienyl]piperazin-1-yl]prop-1-en-2-amine
SMILESC=C/C=C(\C=C/C)CCCCN1CCN(CC(=C)NC)CC1.CC
InChIInChI=1S/C19H33N3.C2H6/c1-5-9-19(10-6-2)11-7-8-12-21-13-15-22(16-14-21)17-18(3)20-4;1-2/h5-6,9-10,20H,1,3,7-8,11-17H2,2,4H3;1-2H3/b10-6-,19-9+;
InChIKeyIRVUEGCKGZKHQL-NTSFVJHFSA-N
XLogP4.22
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.56
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-piperidineethanamine, N-[(2E)-3,7-dimethyl-2,6-octadienyl]-2-ethyl-
CID 6482274
(3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine
CID 88576759
1-[(3Z,5E)-3-cyclopropyl-5-(2-fluoropropan-2-yl)hepta-1,3,5-trien-2-yl]piperazine
CID 131995787
1-[(Z)-1-(5-ethenyl-3-methyl-1-propyl-4H-pyridin-2-yl)-1-fluoroprop-1-en-2-yl]-3,5-dimethylpiperazine
CID 135160132
1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-N-[(5Z,6E)-5-ethylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-3-amine
CID 142873363
(5E)-5-[(2E)-3-fluoropenta-2,4-dienylidene]-1-[(2E,4E)-5-fluoro-6-piperidin-1-ylhexa-2,4-dien-3-yl]-1,4-diazonane
CID 153371923
(2Z,4Z)-9-(2-fluoro-2-methylpropyl)-6-methylidene-1,7,8,10-tetrahydropyrido[3,4-b]azocine
CID 154987711
N'-[4-(2-but-1-en-2-yl-5-fluorocyclohepta-1,4,6-trien-1-yl)but-1-en-2-yl]-N-methylethane-1,2-diamine
CID 166814349
4-[2-[(3Z,6Z)-2-fluoroocta-3,6-dienyl]-1H-pyridin-4-yl]-N-methyl-N-propylbutan-1-amine
CID 176538907
[(1E)-2,6-Dimethylhepta-1,5-dien-1-yl][2-(2-ethylpiperidin-1-yl)ethyl]amine
CID 3006131
(7Z,9E)-9-fluoro-1,2,12-trimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-diazacyclododeca-5,7,9-triene
CID 153380018
N-[1-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)but-3-en-2-yl]-7-piperidin-1-ylhept-1-en-2-amine
CID 156641308

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-3-[4-[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienyl]piperazin-1-yl]prop-1-en-2-amine?
The IUPAC name of ethane;N-methyl-3-[4-[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienyl]piperazin-1-yl]prop-1-en-2-amine (CID 142386338) is ethane;N-methyl-3-[4-[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienyl]piperazin-1-yl]prop-1-en-2-amine.
What is the SMILES notation for ethane;N-methyl-3-[4-[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienyl]piperazin-1-yl]prop-1-en-2-amine?
The canonical SMILES for ethane;N-methyl-3-[4-[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienyl]piperazin-1-yl]prop-1-en-2-amine is C=C/C=C(\C=C/C)CCCCN1CCN(CC(=C)NC)CC1.CC.
What is the InChIKey of ethane;N-methyl-3-[4-[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienyl]piperazin-1-yl]prop-1-en-2-amine?
The InChIKey is IRVUEGCKGZKHQL-NTSFVJHFSA-N. The full InChI is InChI=1S/C19H33N3.C2H6/c1-5-9-19(10-6-2)11-7-8-12-21-13-15-22(16-14-21)17-18(3)20-4;1-2/h5-6,9-10,20H,1,3,7-8,11-17H2,2,4H3;1-2H3/b10-6-,19-9+;.
What are the key properties of ethane;N-methyl-3-[4-[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienyl]piperazin-1-yl]prop-1-en-2-amine?
ethane;N-methyl-3-[4-[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienyl]piperazin-1-yl]prop-1-en-2-amine has a molecular weight of 333.56 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-3-[4-[(5Z)-5-[(Z)-prop-1-enyl]octa-5,7-dienyl]piperazin-1-yl]prop-1-en-2-amine is sourced from PubChem (CID 142386338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).