N-[2-(3-methylbutoxy)ethyl]-18-[4-(3-methylbutyl)piperazin-1-yl]-14-oxooctadecanamide

C34H67N3O3 — CID 159006304

IUPACN-[2-(3-methylbutoxy)ethyl]-18-[4-(3-methylbutyl)piperazin-1-yl]-14-oxooctadecanamide
SMILESCC(C)CCOCCNC(=O)CCCCCCCCCCCCC(=O)CCCCN1CCN(CCC(C)C)CC1
InChIInChI=1S/C34H67N3O3/c1-31(2)20-24-37-27-25-36(26-28-37)23-16-15-18-33(38)17-13-11-9-7-5-6-8-10-12-14-19-34(39)35-22-30-40-29-21-32(3)4/h31-32H,5-30H2,1-4H3,(H,35,39)
InChIKeyNEDGBJZZDYNGHL-UHFFFAOYSA-N
MW565.93 g/mol
LogP7.25
Rot. Bonds27

About N-[2-(3-methylbutoxy)ethyl]-18-[4-(3-methylbutyl)piperazin-1-yl]-14-oxooctadecanamide

N-[2-(3-methylbutoxy)ethyl]-18-[4-(3-methylbutyl)piperazin-1-yl]-14-oxooctadecanamide (PubChem CID 159006304) has the molecular formula C34H67N3O3 and a molecular weight of 565.93 g/mol. Its IUPAC name is N-[2-(3-methylbutoxy)ethyl]-18-[4-(3-methylbutyl)piperazin-1-yl]-14-oxooctadecanamide.

Molecular Properties

Compound NameN-[2-(3-methylbutoxy)ethyl]-18-[4-(3-methylbutyl)piperazin-1-yl]-14-oxooctadecanamide
PubChem CID159006304
Molecular FormulaC34H67N3O3
Molecular Weight565.93 g/mol
Exact Mass565.52
IUPAC NameN-[2-(3-methylbutoxy)ethyl]-18-[4-(3-methylbutyl)piperazin-1-yl]-14-oxooctadecanamide
SMILESCC(C)CCOCCNC(=O)CCCCCCCCCCCCC(=O)CCCCN1CCN(CCC(C)C)CC1
InChIInChI=1S/C34H67N3O3/c1-31(2)20-24-37-27-25-36(26-28-37)23-16-15-18-33(38)17-13-11-9-7-5-6-8-10-12-14-19-34(39)35-22-30-40-29-21-32(3)4/h31-32H,5-30H2,1-4H3,(H,35,39)
InChIKeyNEDGBJZZDYNGHL-UHFFFAOYSA-N
XLogP7.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.93
LogP ≤ 57.25
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

N-[2-[2-(3-methylbutoxy)ethoxy]ethyl]-6-oxooctanamide
CID 162766798
5-hydroxy-N-[2-(3-methylbutoxy)ethyl]pentanamide
CID 79209495
4-methyl-N-[3-[4-[3-[2-(2-methylpropanoylamino)ethoxy]propanoyl]piperazin-1-yl]propyl]pentanamide
CID 168721590
4-(methylamino)-N-[2-(3-methylbutoxy)ethyl]butanamide;hydrochloride
CID 119741270
5-ethoxy-N-[2-(3-methylbutoxy)ethyl]pentanamide;molecular hydrogen
CID 177338046
9-hydroxy-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]nonanamide
CID 155740636
4-(3-methylbutoxy)-N-(2-methylsulfanyloxyethyl)butanamide
CID 156820137
4-(3-methylbutoxy)-N-(7-methyl-6-oxooctyl)butanamide
CID 169317050
N-[2-[3-[4-[2-(6-chlorohexoxy)ethyl]piperazin-1-yl]propoxy]ethyl]pentanamide
CID 170630354
potassium 9-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethylamino]-9-oxononan-1-olate
CID 155739545
6-methyl-N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]heptanamide
CID 168756309
N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide
CID 54494521

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutoxy)ethyl]-18-[4-(3-methylbutyl)piperazin-1-yl]-14-oxooctadecanamide?
The IUPAC name of N-[2-(3-methylbutoxy)ethyl]-18-[4-(3-methylbutyl)piperazin-1-yl]-14-oxooctadecanamide (CID 159006304) is N-[2-(3-methylbutoxy)ethyl]-18-[4-(3-methylbutyl)piperazin-1-yl]-14-oxooctadecanamide.
What is the SMILES notation for N-[2-(3-methylbutoxy)ethyl]-18-[4-(3-methylbutyl)piperazin-1-yl]-14-oxooctadecanamide?
The canonical SMILES for N-[2-(3-methylbutoxy)ethyl]-18-[4-(3-methylbutyl)piperazin-1-yl]-14-oxooctadecanamide is CC(C)CCOCCNC(=O)CCCCCCCCCCCCC(=O)CCCCN1CCN(CCC(C)C)CC1.
What is the InChIKey of N-[2-(3-methylbutoxy)ethyl]-18-[4-(3-methylbutyl)piperazin-1-yl]-14-oxooctadecanamide?
The InChIKey is NEDGBJZZDYNGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67N3O3/c1-31(2)20-24-37-27-25-36(26-28-37)23-16-15-18-33(38)17-13-11-9-7-5-6-8-10-12-14-19-34(39)35-22-30-40-29-21-32(3)4/h31-32H,5-30H2,1-4H3,(H,35,39).
What are the key properties of N-[2-(3-methylbutoxy)ethyl]-18-[4-(3-methylbutyl)piperazin-1-yl]-14-oxooctadecanamide?
N-[2-(3-methylbutoxy)ethyl]-18-[4-(3-methylbutyl)piperazin-1-yl]-14-oxooctadecanamide has a molecular weight of 565.93 g/mol, XLogP of 7.25, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutoxy)ethyl]-18-[4-(3-methylbutyl)piperazin-1-yl]-14-oxooctadecanamide is sourced from PubChem (CID 159006304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).