N-(3-methylbutyl)-N',N'-bis(2-tetradecoxyethyl)butanediamide

C41H82N2O4 — CID 176573211

IUPACN-(3-methylbutyl)-N',N'-bis(2-tetradecoxyethyl)butanediamide
SMILESCCCCCCCCCCCCCCOCCN(CCOCCCCCCCCCCCCCC)C(=O)CCC(=O)NCCC(C)C
InChIInChI=1S/C41H82N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-35-46-37-33-43(41(45)30-29-40(44)42-32-31-39(3)4)34-38-47-36-28-26-24-22-20-18-16-14-12-10-8-6-2/h39H,5-38H2,1-4H3,(H,42,44)
InChIKeyWOLUCHCXWXVTIO-UHFFFAOYSA-N
MW667.12 g/mol
LogP11.19
Rot. Bonds38

About N-(3-methylbutyl)-N',N'-bis(2-tetradecoxyethyl)butanediamide

N-(3-methylbutyl)-N',N'-bis(2-tetradecoxyethyl)butanediamide (PubChem CID 176573211) has the molecular formula C41H82N2O4 and a molecular weight of 667.12 g/mol. Its IUPAC name is N-(3-methylbutyl)-N',N'-bis(2-tetradecoxyethyl)butanediamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-N',N'-bis(2-tetradecoxyethyl)butanediamide
PubChem CID176573211
Molecular FormulaC41H82N2O4
Molecular Weight667.12 g/mol
Exact Mass666.63
IUPAC NameN-(3-methylbutyl)-N',N'-bis(2-tetradecoxyethyl)butanediamide
SMILESCCCCCCCCCCCCCCOCCN(CCOCCCCCCCCCCCCCC)C(=O)CCC(=O)NCCC(C)C
InChIInChI=1S/C41H82N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-35-46-37-33-43(41(45)30-29-40(44)42-32-31-39(3)4)34-38-47-36-28-26-24-22-20-18-16-14-12-10-8-6-2/h39H,5-38H2,1-4H3,(H,42,44)
InChIKeyWOLUCHCXWXVTIO-UHFFFAOYSA-N
XLogP11.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.12
LogP ≤ 511.19
H-Bond Donors ≤ 51
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
ethane;N-(3-methylbutyl)octadecanamide
CID 172601405
N-[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-4-oxobutyl]dodecanamide
CID 122631868
N-[2-[octanoyl-[2-(octanoylamino)ethyl]amino]ethyl]octanamide
CID 90402751
N'-hexyl-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(4-methylpentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 160650527
N-(3-methylbutyl)-3-(2-propoxyethoxy)propanamide
CID 167117369
2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]-N-(4-methylpentyl)acetamide
CID 171838407
2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-(2-ethoxyethoxy)propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate
CID 164754179
N'-(3-butoxypropyl)-N-heptylbutanediamide
CID 5116303
N-(3-methylbutyl)-3-(4-propan-2-yloxybutoxy)propanamide
CID 134351969
N-decyl-4-methylpentanamide;N-dodecyl-4-methylpentanamide;N-icosyl-4-methylpentanamide;4-methyl-N-nonylpentanamide;4-methyl-N-octadecylpentanamide;4-methyl-N-pentadecylpentanamide;4-methyl-N-tetradecylpentanamide;4-methyl-N-tridecylpentanamide;4-methyl-N-undecylpentanamide
CID 159335850
N-[2-[2-[6-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethyl-[3-[2-(3-methylbutoxy)ethoxy]propanoyl]amino]hex-3-ynoxy]ethoxy]ethyl]butanamide
CID 178112788

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-N',N'-bis(2-tetradecoxyethyl)butanediamide?
The IUPAC name of N-(3-methylbutyl)-N',N'-bis(2-tetradecoxyethyl)butanediamide (CID 176573211) is N-(3-methylbutyl)-N',N'-bis(2-tetradecoxyethyl)butanediamide.
What is the SMILES notation for N-(3-methylbutyl)-N',N'-bis(2-tetradecoxyethyl)butanediamide?
The canonical SMILES for N-(3-methylbutyl)-N',N'-bis(2-tetradecoxyethyl)butanediamide is CCCCCCCCCCCCCCOCCN(CCOCCCCCCCCCCCCCC)C(=O)CCC(=O)NCCC(C)C.
What is the InChIKey of N-(3-methylbutyl)-N',N'-bis(2-tetradecoxyethyl)butanediamide?
The InChIKey is WOLUCHCXWXVTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-35-46-37-33-43(41(45)30-29-40(44)42-32-31-39(3)4)34-38-47-36-28-26-24-22-20-18-16-14-12-10-8-6-2/h39H,5-38H2,1-4H3,(H,42,44).
What are the key properties of N-(3-methylbutyl)-N',N'-bis(2-tetradecoxyethyl)butanediamide?
N-(3-methylbutyl)-N',N'-bis(2-tetradecoxyethyl)butanediamide has a molecular weight of 667.12 g/mol, XLogP of 11.19, 38 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-N',N'-bis(2-tetradecoxyethyl)butanediamide is sourced from PubChem (CID 176573211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).