N'-[3-[4-(5-amino-2-methylpentan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl]-N-(7-hydroxyheptyl)butanediamide

C25H51N3O5 — CID 170149149

IUPACN'-[3-[4-(5-amino-2-methylpentan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl]-N-(7-hydroxyheptyl)butanediamide
SMILESCC(C)(CCCN)OCCC(C)(C)OCCCNC(=O)CCC(=O)NCCCCCCCO
InChIInChI=1S/C25H51N3O5/c1-24(2,14-10-16-26)33-21-15-25(3,4)32-20-11-18-28-23(31)13-12-22(30)27-17-8-6-5-7-9-19-29/h29H,5-21,26H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyYXWDBVSEUXQEPE-UHFFFAOYSA-N
MW473.70 g/mol
LogP3.05
Rot. Bonds22

About N'-[3-[4-(5-amino-2-methylpentan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl]-N-(7-hydroxyheptyl)butanediamide

N'-[3-[4-(5-amino-2-methylpentan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl]-N-(7-hydroxyheptyl)butanediamide (PubChem CID 170149149) has the molecular formula C25H51N3O5 and a molecular weight of 473.70 g/mol. Its IUPAC name is N'-[3-[4-(5-amino-2-methylpentan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl]-N-(7-hydroxyheptyl)butanediamide.

Molecular Properties

Compound NameN'-[3-[4-(5-amino-2-methylpentan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl]-N-(7-hydroxyheptyl)butanediamide
PubChem CID170149149
Molecular FormulaC25H51N3O5
Molecular Weight473.70 g/mol
Exact Mass473.38
IUPAC NameN'-[3-[4-(5-amino-2-methylpentan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl]-N-(7-hydroxyheptyl)butanediamide
SMILESCC(C)(CCCN)OCCC(C)(C)OCCCNC(=O)CCC(=O)NCCCCCCCO
InChIInChI=1S/C25H51N3O5/c1-24(2,14-10-16-26)33-21-15-25(3,4)32-20-11-18-28-23(31)13-12-22(30)27-17-8-6-5-7-9-19-29/h29H,5-21,26H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyYXWDBVSEUXQEPE-UHFFFAOYSA-N
XLogP3.05
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.70
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-N-(6-hydroxyhexyl)-4,4-dimethylhexanamide
CID 107842588
4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methyl-N-[2-[2-methyl-4-[2-methyl-5-[2-[2-methyl-4-(2,6,6-trimethyl-5-oxoheptan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentan-2-yl]oxybutan-2-yl]oxyethyl]pentanamide
CID 138710128
4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine
CID 88566862
CID 170598419
CID 170598419
6-hydroxy-N-(3-methoxypropyl)hexanamide
CID 177359571
7-amino-N-[3-(2-hydroxyethoxy)propyl]heptanamide
CID 106310658
3-[2-[2-(aminomethoxy)ethoxy]ethoxy]-N-(6-hydroxyhexyl)propanamide
CID 118439735
4-butoxy-4-methyl-N-propylpentanamide
CID 156884877
N'-(6-aminohexyl)-N-methylbutanediamide
CID 155220266
4,4,4-trifluoro-N-(5-hydroxypentyl)butanamide
CID 107318831
tert-butyl N-[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]butoxy]carbamate
CID 142997826
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-5,5-dimethyl-4-oxohexanamide
CID 143771941

Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-(5-amino-2-methylpentan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl]-N-(7-hydroxyheptyl)butanediamide?
The IUPAC name of N'-[3-[4-(5-amino-2-methylpentan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl]-N-(7-hydroxyheptyl)butanediamide (CID 170149149) is N'-[3-[4-(5-amino-2-methylpentan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl]-N-(7-hydroxyheptyl)butanediamide.
What is the SMILES notation for N'-[3-[4-(5-amino-2-methylpentan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl]-N-(7-hydroxyheptyl)butanediamide?
The canonical SMILES for N'-[3-[4-(5-amino-2-methylpentan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl]-N-(7-hydroxyheptyl)butanediamide is CC(C)(CCCN)OCCC(C)(C)OCCCNC(=O)CCC(=O)NCCCCCCCO.
What is the InChIKey of N'-[3-[4-(5-amino-2-methylpentan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl]-N-(7-hydroxyheptyl)butanediamide?
The InChIKey is YXWDBVSEUXQEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51N3O5/c1-24(2,14-10-16-26)33-21-15-25(3,4)32-20-11-18-28-23(31)13-12-22(30)27-17-8-6-5-7-9-19-29/h29H,5-21,26H2,1-4H3,(H,27,30)(H,28,31).
What are the key properties of N'-[3-[4-(5-amino-2-methylpentan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl]-N-(7-hydroxyheptyl)butanediamide?
N'-[3-[4-(5-amino-2-methylpentan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl]-N-(7-hydroxyheptyl)butanediamide has a molecular weight of 473.70 g/mol, XLogP of 3.05, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[4-(5-amino-2-methylpentan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl]-N-(7-hydroxyheptyl)butanediamide is sourced from PubChem (CID 170149149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).