2-[cyclobutyl-[2-[2,3-didodecoxypropyl(methyl)amino]ethyl]amino]ethanol

C36H74N2O3 — CID 168857916

IUPAC2-[cyclobutyl-[2-[2,3-didodecoxypropyl(methyl)amino]ethyl]amino]ethanol
SMILESCCCCCCCCCCCCOCC(CN(C)CCN(CCO)C1CCC1)OCCCCCCCCCCCC
InChIInChI=1S/C36H74N2O3/c1-4-6-8-10-12-14-16-18-20-22-31-40-34-36(41-32-23-21-19-17-15-13-11-9-7-5-2)33-37(3)27-28-38(29-30-39)35-25-24-26-35/h35-36,39H,4-34H2,1-3H3
InChIKeyMWEJEXDPTVKEJM-UHFFFAOYSA-N
MW583.00 g/mol
LogP9.01
Rot. Bonds33

About 2-[cyclobutyl-[2-[2,3-didodecoxypropyl(methyl)amino]ethyl]amino]ethanol

2-[cyclobutyl-[2-[2,3-didodecoxypropyl(methyl)amino]ethyl]amino]ethanol (PubChem CID 168857916) has the molecular formula C36H74N2O3 and a molecular weight of 583.00 g/mol. Its IUPAC name is 2-[cyclobutyl-[2-[2,3-didodecoxypropyl(methyl)amino]ethyl]amino]ethanol.

Molecular Properties

Compound Name2-[cyclobutyl-[2-[2,3-didodecoxypropyl(methyl)amino]ethyl]amino]ethanol
PubChem CID168857916
Molecular FormulaC36H74N2O3
Molecular Weight583.00 g/mol
Exact Mass582.57
IUPAC Name2-[cyclobutyl-[2-[2,3-didodecoxypropyl(methyl)amino]ethyl]amino]ethanol
SMILESCCCCCCCCCCCCOCC(CN(C)CCN(CCO)C1CCC1)OCCCCCCCCCCCC
InChIInChI=1S/C36H74N2O3/c1-4-6-8-10-12-14-16-18-20-22-31-40-34-36(41-32-23-21-19-17-15-13-11-9-7-5-2)33-37(3)27-28-38(29-30-39)35-25-24-26-35/h35-36,39H,4-34H2,1-3H3
InChIKeyMWEJEXDPTVKEJM-UHFFFAOYSA-N
XLogP9.01
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.00
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]-N-(2-octyldecyl)propanamide
CID 168857878
[(9Z,12Z)-octadeca-9,12-dienyl] 3-[3-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]propoxy]propanoate
CID 168858023
decyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-tetradecoxypropyl)amino]hexanoate
CID 168857997
2-octyldecyl 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]propanoate
CID 168858029
2-[2-[cyclobutyl(2-octoxyoctadecyl)amino]ethyl-(2-octoxyoctadecyl)amino]ethanol
CID 169317582
2-hexyldecyl 6-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-hexoxypropyl)amino]hexanoate
CID 168858081
1-[2-hydroxyethyl(methyl)amino]-3-tetradecoxypropan-2-ol
CID 19694651
2-[cyclopentyl(octyl)amino]ethanol
CID 62015443
2-[2-[2,3-di(tetradecoxy)propyl-[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol
CID 176739700
[2-[5-[cyclohexyl-[2-[2-hydroxyethyl(methyl)amino]ethyl]amino]pentanoyloxymethyl]-3-(6,6-didecoxyhexanoyloxy)propyl] 6,6-didecoxyhexanoate
CID 177227006
[1-dodecoxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] pentanoate
CID 170031005
2-(1,3-dioctoxypropan-2-yloxy)ethanol
CID 132520295

Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutyl-[2-[2,3-didodecoxypropyl(methyl)amino]ethyl]amino]ethanol?
The IUPAC name of 2-[cyclobutyl-[2-[2,3-didodecoxypropyl(methyl)amino]ethyl]amino]ethanol (CID 168857916) is 2-[cyclobutyl-[2-[2,3-didodecoxypropyl(methyl)amino]ethyl]amino]ethanol.
What is the SMILES notation for 2-[cyclobutyl-[2-[2,3-didodecoxypropyl(methyl)amino]ethyl]amino]ethanol?
The canonical SMILES for 2-[cyclobutyl-[2-[2,3-didodecoxypropyl(methyl)amino]ethyl]amino]ethanol is CCCCCCCCCCCCOCC(CN(C)CCN(CCO)C1CCC1)OCCCCCCCCCCCC.
What is the InChIKey of 2-[cyclobutyl-[2-[2,3-didodecoxypropyl(methyl)amino]ethyl]amino]ethanol?
The InChIKey is MWEJEXDPTVKEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74N2O3/c1-4-6-8-10-12-14-16-18-20-22-31-40-34-36(41-32-23-21-19-17-15-13-11-9-7-5-2)33-37(3)27-28-38(29-30-39)35-25-24-26-35/h35-36,39H,4-34H2,1-3H3.
What are the key properties of 2-[cyclobutyl-[2-[2,3-didodecoxypropyl(methyl)amino]ethyl]amino]ethanol?
2-[cyclobutyl-[2-[2,3-didodecoxypropyl(methyl)amino]ethyl]amino]ethanol has a molecular weight of 583.00 g/mol, XLogP of 9.01, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutyl-[2-[2,3-didodecoxypropyl(methyl)amino]ethyl]amino]ethanol is sourced from PubChem (CID 168857916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).