N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide

C41H82N2O4 — CID 123413413

IUPACN'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)CNC(=O)CCC(=O)NCCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C41H82N2O4/c1-8-10-12-14-16-18-20-22-24-26-28-37(29-27-25-23-21-19-17-15-13-11-9-2)36-43-39(45)31-30-38(44)42-34-32-41(5,6)47-35-33-40(3,4)46-7/h37H,8-36H2,1-7H3,(H,42,44)(H,43,45)
InChIKeyJMJISQXRQPAQQS-UHFFFAOYSA-N
MW667.12 g/mol
LogP11.24
Rot. Bonds35

About N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide

N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide (PubChem CID 123413413) has the molecular formula C41H82N2O4 and a molecular weight of 667.12 g/mol. Its IUPAC name is N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide.

Molecular Properties

Compound NameN'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide
PubChem CID123413413
Molecular FormulaC41H82N2O4
Molecular Weight667.12 g/mol
Exact Mass666.63
IUPAC NameN'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)CNC(=O)CCC(=O)NCCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C41H82N2O4/c1-8-10-12-14-16-18-20-22-24-26-28-37(29-27-25-23-21-19-17-15-13-11-9-2)36-43-39(45)31-30-38(44)42-34-32-41(5,6)47-35-33-40(3,4)46-7/h37H,8-36H2,1-7H3,(H,42,44)(H,43,45)
InChIKeyJMJISQXRQPAQQS-UHFFFAOYSA-N
XLogP11.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.12
LogP ≤ 511.24
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-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide
CID 176935640
N-(2-dodecyltetradecyl)-2,4-diethyl-6-(3-methoxy-3-methylbutoxy)-2,4,6-trimethylheptanamide
CID 123787342
3,3-dimethyldecan-2-yl N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]carbamate
CID 166970083
heptatriacontan-19-yl 4-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]ethylamino]-4-oxobutanoate
CID 123562045
[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate
CID 123937474
5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid
CID 155574337
N-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide
CID 170374124
2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide
CID 123414340
[4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate
CID 178033504
4-butoxy-4-methyl-N-propylpentanamide
CID 156884877
(2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate
CID 88558794
4-oxo-N-(2-tetradecylhexadecyl)butanamide
CID 135292881

Frequently Asked Questions

What is the IUPAC name of N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide?
The IUPAC name of N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide (CID 123413413) is N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide.
What is the SMILES notation for N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide?
The canonical SMILES for N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide is CCCCCCCCCCCCC(CCCCCCCCCCCC)CNC(=O)CCC(=O)NCCC(C)(C)OCCC(C)(C)OC.
What is the InChIKey of N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide?
The InChIKey is JMJISQXRQPAQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82N2O4/c1-8-10-12-14-16-18-20-22-24-26-28-37(29-27-25-23-21-19-17-15-13-11-9-2)36-43-39(45)31-30-38(44)42-34-32-41(5,6)47-35-33-40(3,4)46-7/h37H,8-36H2,1-7H3,(H,42,44)(H,43,45).
What are the key properties of N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide?
N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide has a molecular weight of 667.12 g/mol, XLogP of 11.24, 35 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide is sourced from PubChem (CID 123413413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).