N'-[2-[1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-4-yl]ethyl]-N,N'-dimethylbutane-1,4-diamine

C20H37N3 — CID 164861326

IUPACN'-[2-[1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-4-yl]ethyl]-N,N'-dimethylbutane-1,4-diamine
SMILESC=C/C=C(\C=C)CN1CCC(CCN(C)CCCCNC)CC1
InChIInChI=1S/C20H37N3/c1-5-9-19(6-2)18-23-16-11-20(12-17-23)10-15-22(4)14-8-7-13-21-3/h5-6,9,20-21H,1-2,7-8,10-18H2,3-4H3/b19-9+
InChIKeyQJXAJGIBVBBKQI-DJKKODMXSA-N
MW319.54 g/mol
LogP3.32
Rot. Bonds12

About N'-[2-[1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-4-yl]ethyl]-N,N'-dimethylbutane-1,4-diamine

N'-[2-[1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-4-yl]ethyl]-N,N'-dimethylbutane-1,4-diamine (PubChem CID 164861326) has the molecular formula C20H37N3 and a molecular weight of 319.54 g/mol. Its IUPAC name is N'-[2-[1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-4-yl]ethyl]-N,N'-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-[1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-4-yl]ethyl]-N,N'-dimethylbutane-1,4-diamine
PubChem CID164861326
Molecular FormulaC20H37N3
Molecular Weight319.54 g/mol
Exact Mass319.30
IUPAC NameN'-[2-[1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-4-yl]ethyl]-N,N'-dimethylbutane-1,4-diamine
SMILESC=C/C=C(\C=C)CN1CCC(CCN(C)CCCCNC)CC1
InChIInChI=1S/C20H37N3/c1-5-9-19(6-2)18-23-16-11-20(12-17-23)10-15-22(4)14-8-7-13-21-3/h5-6,9,20-21H,1-2,7-8,10-18H2,3-4H3/b19-9+
InChIKeyQJXAJGIBVBBKQI-DJKKODMXSA-N
XLogP3.32
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.54
LogP ≤ 53.32
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

4-[1-(2-Fluoroethyl)piperidin-4-yl]hexa-2,4-dien-1-amine
CID 91377758
(2Z,4Z)-N-[2-(1-ethylpiperidin-4-yl)ethyl]-6-fluoronona-2,4-dien-1-amine
CID 156543123
2-[5-ethenyl-1,2-dimethyl-4-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-3-yl]-N-(piperidin-4-ylmethyl)ethanamine
CID 68039681
(E)-N-methyl-N-(piperidin-4-ylmethyl)pent-3-en-1-amine
CID 70321782
(3E)-4-methyl-N-(1-piperidin-4-ylethyl)hexa-1,3,5-trien-3-amine
CID 88582926
N,N'-dibutyl-2-methyl-N'-[(3E)-2-methylidenehexa-3,5-dienyl]pentane-1,5-diamine
CID 89204377
N,N'-dibutyl-2-methyl-N'-(2-methylidenebut-3-enyl)pentane-1,5-diamine
CID 89204480
4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperidine
CID 89292690
(2Z,4Z)-2-tert-butyl-5-methyl-N-(2-piperidin-1-ylethyl)hepta-2,4,6-trien-1-amine
CID 89355300
2-[4-[(1Z,3Z)-penta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-3-yl]ethanamine
CID 89361478
4-Penta-1,3-dien-3-ylpiperidine
CID 91103322
N'-[2-[2-[[(1-methylpiperidin-4-yl)methylamino]methyl]but-1-enyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine
CID 123184309

Frequently Asked Questions

What is the IUPAC name of N'-[2-[1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-4-yl]ethyl]-N,N'-dimethylbutane-1,4-diamine?
The IUPAC name of N'-[2-[1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-4-yl]ethyl]-N,N'-dimethylbutane-1,4-diamine (CID 164861326) is N'-[2-[1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-4-yl]ethyl]-N,N'-dimethylbutane-1,4-diamine.
What is the SMILES notation for N'-[2-[1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-4-yl]ethyl]-N,N'-dimethylbutane-1,4-diamine?
The canonical SMILES for N'-[2-[1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-4-yl]ethyl]-N,N'-dimethylbutane-1,4-diamine is C=C/C=C(\C=C)CN1CCC(CCN(C)CCCCNC)CC1.
What is the InChIKey of N'-[2-[1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-4-yl]ethyl]-N,N'-dimethylbutane-1,4-diamine?
The InChIKey is QJXAJGIBVBBKQI-DJKKODMXSA-N. The full InChI is InChI=1S/C20H37N3/c1-5-9-19(6-2)18-23-16-11-20(12-17-23)10-15-22(4)14-8-7-13-21-3/h5-6,9,20-21H,1-2,7-8,10-18H2,3-4H3/b19-9+.
What are the key properties of N'-[2-[1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-4-yl]ethyl]-N,N'-dimethylbutane-1,4-diamine?
N'-[2-[1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-4-yl]ethyl]-N,N'-dimethylbutane-1,4-diamine has a molecular weight of 319.54 g/mol, XLogP of 3.32, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-4-yl]ethyl]-N,N'-dimethylbutane-1,4-diamine is sourced from PubChem (CID 164861326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).