N-octadecyl-3-[4-[3-(octadecylamino)but-3-enyl]piperazin-1-yl]propanamide

C47H94N4O — CID 167073339

IUPACN-octadecyl-3-[4-[3-(octadecylamino)but-3-enyl]piperazin-1-yl]propanamide
SMILESC=C(CCN1CCN(CCC(=O)NCCCCCCCCCCCCCCCCCC)CC1)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H94N4O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-48-46(3)36-40-50-42-44-51(45-43-50)41-37-47(52)49-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h48H,3-45H2,1-2H3,(H,49,52)
InChIKeyBSYGHLNMJVWDJP-UHFFFAOYSA-N
MW731.30 g/mol
LogP13.13
Rot. Bonds41

About N-octadecyl-3-[4-[3-(octadecylamino)but-3-enyl]piperazin-1-yl]propanamide

N-octadecyl-3-[4-[3-(octadecylamino)but-3-enyl]piperazin-1-yl]propanamide (PubChem CID 167073339) has the molecular formula C47H94N4O and a molecular weight of 731.30 g/mol. Its IUPAC name is N-octadecyl-3-[4-[3-(octadecylamino)but-3-enyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-octadecyl-3-[4-[3-(octadecylamino)but-3-enyl]piperazin-1-yl]propanamide
PubChem CID167073339
Molecular FormulaC47H94N4O
Molecular Weight731.30 g/mol
Exact Mass730.74
IUPAC NameN-octadecyl-3-[4-[3-(octadecylamino)but-3-enyl]piperazin-1-yl]propanamide
SMILESC=C(CCN1CCN(CCC(=O)NCCCCCCCCCCCCCCCCCC)CC1)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H94N4O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-48-46(3)36-40-50-42-44-51(45-43-50)41-37-47(52)49-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h48H,3-45H2,1-2H3,(H,49,52)
InChIKeyBSYGHLNMJVWDJP-UHFFFAOYSA-N
XLogP13.13
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.30
LogP ≤ 513.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-(dodecylamino)-3-oxopropyl]amino]propylamino]propanamide
CID 88529562
N-dodecyl-3-[3-[4-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]butylamino]propylamino]propanamide
CID 88529570
3-[methyl-[3-[3-(tridecan-2-ylamino)but-3-enylamino]propyl]amino]-N-tridecan-2-ylpropanamide
CID 88673556
2-[2-(Didodecylamino)ethyl-nonylamino]-1-[4-[3-(dodecylamino)prop-1-en-2-yl]piperazin-1-yl]ethanone
CID 132156483
2-(dec-1-en-2-ylamino)-N,N-dioctadecylacetamide
CID 135182766
3-[4-[bis[3-(dodecylamino)-3-oxopropyl]amino]butyl-[3-[3-(dodecylamino)but-3-enyl-[3-(dodecylamino)-3-oxopropyl]amino]propyl]amino]-N-dodecylpropanamide
CID 138548462
(Z)-5,6-diamino-N-(2,6-diethyl-1-methylpiperidin-4-yl)hex-5-enamide
CID 144649713
3-[butyl(4-iodobut-1-en-2-yl)amino]-N-octadecylpropanamide
CID 167073360
4-(dioctylamino)-2-[(1-methylpiperidin-4-yl)amino]-N,N-dioctylpent-4-enamide
CID 171073885
Decyl-[4-(decylamino)-4-oxobut-1-en-2-yl]-dimethylazanium chloride
CID 176294765
[4-(Decylamino)-4-oxobut-1-en-2-yl]-dimethyl-octylazanium chloride
CID 176294771
Decyl-[4-(dodecylamino)-4-oxobut-1-en-2-yl]-dimethylazanium chloride
CID 176294775

Frequently Asked Questions

What is the IUPAC name of N-octadecyl-3-[4-[3-(octadecylamino)but-3-enyl]piperazin-1-yl]propanamide?
The IUPAC name of N-octadecyl-3-[4-[3-(octadecylamino)but-3-enyl]piperazin-1-yl]propanamide (CID 167073339) is N-octadecyl-3-[4-[3-(octadecylamino)but-3-enyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-octadecyl-3-[4-[3-(octadecylamino)but-3-enyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-octadecyl-3-[4-[3-(octadecylamino)but-3-enyl]piperazin-1-yl]propanamide is C=C(CCN1CCN(CCC(=O)NCCCCCCCCCCCCCCCCCC)CC1)NCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-octadecyl-3-[4-[3-(octadecylamino)but-3-enyl]piperazin-1-yl]propanamide?
The InChIKey is BSYGHLNMJVWDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H94N4O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-48-46(3)36-40-50-42-44-51(45-43-50)41-37-47(52)49-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h48H,3-45H2,1-2H3,(H,49,52).
What are the key properties of N-octadecyl-3-[4-[3-(octadecylamino)but-3-enyl]piperazin-1-yl]propanamide?
N-octadecyl-3-[4-[3-(octadecylamino)but-3-enyl]piperazin-1-yl]propanamide has a molecular weight of 731.30 g/mol, XLogP of 13.13, 41 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadecyl-3-[4-[3-(octadecylamino)but-3-enyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 167073339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).