N-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide

C34H68N2O8 — CID 170374124

IUPACN-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide
SMILESCOCOC(C)(C)CCOC(C)(C)CCNC(=O)CCCCCCC(=O)NCCC(C)(C)OCCC(C)(C)OCOC(C)C
InChIInChI=1S/C34H68N2O8/c1-28(2)40-27-44-34(9,10)21-25-42-32(5,6)19-23-36-30(38)17-15-13-12-14-16-29(37)35-22-18-31(3,4)41-24-20-33(7,8)43-26-39-11/h28H,12-27H2,1-11H3,(H,35,37)(H,36,38)
InChIKeyIYOXBJQKXBNXSU-UHFFFAOYSA-N
MW632.92 g/mol
LogP6.29
Rot. Bonds28

About N-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide

N-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide (PubChem CID 170374124) has the molecular formula C34H68N2O8 and a molecular weight of 632.92 g/mol. Its IUPAC name is N-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide.

Molecular Properties

Compound NameN-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide
PubChem CID170374124
Molecular FormulaC34H68N2O8
Molecular Weight632.92 g/mol
Exact Mass632.50
IUPAC NameN-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide
SMILESCOCOC(C)(C)CCOC(C)(C)CCNC(=O)CCCCCCC(=O)NCCC(C)(C)OCCC(C)(C)OCOC(C)C
InChIInChI=1S/C34H68N2O8/c1-28(2)40-27-44-34(9,10)21-25-42-32(5,6)19-23-36-30(38)17-15-13-12-14-16-29(37)35-22-18-31(3,4)41-24-20-33(7,8)43-26-39-11/h28H,12-27H2,1-11H3,(H,35,37)(H,36,38)
InChIKeyIYOXBJQKXBNXSU-UHFFFAOYSA-N
XLogP6.29
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.92
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(1-amino-2-methylpropan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl]-6-methyl-5-oxoheptanamide
CID 166464920
N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide
CID 123413413
N-[2-[2-methyl-4-[2-methyl-4-(methylamino)butan-2-yl]oxybutan-2-yl]oxyethyl]-5-oxohexanamide
CID 144763173
5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid
CID 155574337
3-[2-methyl-4-(4-propan-2-yloxybutan-2-yloxy)butan-2-yl]oxy-N-(2-methylpropyl)propanamide
CID 176948813
N,N'-bis(2-methoxyethyl)hexanediamide
CID 2933923
5,5-dimethyl-N-(3-propan-2-yloxypropyl)hexanamide
CID 156551412
8-methyl-N-(3-propan-2-yloxypropyl)nonanamide
CID 147959666
N-[3-[3-(ethylamino)-3-oxopropoxy]-3-methylbutyl]butanamide
CID 146942531
N-[3-(aminomethoxy)-3-methylbutyl]-4-methylpentanamide
CID 138462196
N-[3-methyl-3-(3-methylbutoxy)butyl]propanamide
CID 147929425
ethane;7-(3-methoxy-3-methylbutoxy)-N-prop-2-ynyloctanamide
CID 143768089

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide?
The IUPAC name of N-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide (CID 170374124) is N-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide.
What is the SMILES notation for N-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide?
The canonical SMILES for N-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide is COCOC(C)(C)CCOC(C)(C)CCNC(=O)CCCCCCC(=O)NCCC(C)(C)OCCC(C)(C)OCOC(C)C.
What is the InChIKey of N-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide?
The InChIKey is IYOXBJQKXBNXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68N2O8/c1-28(2)40-27-44-34(9,10)21-25-42-32(5,6)19-23-36-30(38)17-15-13-12-14-16-29(37)35-22-18-31(3,4)41-24-20-33(7,8)43-26-39-11/h28H,12-27H2,1-11H3,(H,35,37)(H,36,38).
What are the key properties of N-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide?
N-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide has a molecular weight of 632.92 g/mol, XLogP of 6.29, 28 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide is sourced from PubChem (CID 170374124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).