4-[2-(dimethylamino)ethoxy]-2,3-dihexadecoxybutanamide

C40H82N2O4 — CID 151698007

IUPAC4-[2-(dimethylamino)ethoxy]-2,3-dihexadecoxybutanamide
SMILESCCCCCCCCCCCCCCCCOC(COCCN(C)C)C(OCCCCCCCCCCCCCCCC)C(N)=O
InChIInChI=1S/C40H82N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-45-38(37-44-36-33-42(3)4)39(40(41)43)46-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h38-39H,5-37H2,1-4H3,(H2,41,43)
InChIKeyRDZCWLHCKSHEMD-UHFFFAOYSA-N
MW655.11 g/mol
LogP10.78
Rot. Bonds39

About 4-[2-(dimethylamino)ethoxy]-2,3-dihexadecoxybutanamide

4-[2-(dimethylamino)ethoxy]-2,3-dihexadecoxybutanamide (PubChem CID 151698007) has the molecular formula C40H82N2O4 and a molecular weight of 655.11 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-2,3-dihexadecoxybutanamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-2,3-dihexadecoxybutanamide
PubChem CID151698007
Molecular FormulaC40H82N2O4
Molecular Weight655.11 g/mol
Exact Mass654.63
IUPAC Name4-[2-(dimethylamino)ethoxy]-2,3-dihexadecoxybutanamide
SMILESCCCCCCCCCCCCCCCCOC(COCCN(C)C)C(OCCCCCCCCCCCCCCCC)C(N)=O
InChIInChI=1S/C40H82N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-45-38(37-44-36-33-42(3)4)39(40(41)43)46-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h38-39H,5-37H2,1-4H3,(H2,41,43)
InChIKeyRDZCWLHCKSHEMD-UHFFFAOYSA-N
XLogP10.78
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.11
LogP ≤ 510.78
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

4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide
CID 67630187
2,4-bis[(Z)-octadec-9-enoxy]-3-(2-piperidin-1-ylethoxy)butanamide
CID 172783440
4-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2,3-bis(octadec-9-enoxy)butanethioamide
CID 173310826
[4-amino-1-[2-[ethyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutan-2-yl] octadec-9-enoate
CID 173310794
[4-[3-(dimethylamino)propanoyloxy]-1,2,5,6-tetrakis[(9Z,12Z)-octadeca-9,12-dienoxy]hexan-3-yl] 3-(dimethylamino)propanoate
CID 129299193
2-(dimethylamino)ethyl hexadecyl carbonate
CID 71418420
2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate
CID 54294856
4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate
CID 91693812
4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate
CID 91693814
[4-sulfanylidene-1,2-di(tetradecoxy)pentan-3-yl] hexadecanoate
CID 87731863
dodecyl 3-(dimethylamino)propanoate
CID 11483031
2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride
CID 71418419

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-2,3-dihexadecoxybutanamide?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-2,3-dihexadecoxybutanamide (CID 151698007) is 4-[2-(dimethylamino)ethoxy]-2,3-dihexadecoxybutanamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-2,3-dihexadecoxybutanamide?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-2,3-dihexadecoxybutanamide is CCCCCCCCCCCCCCCCOC(COCCN(C)C)C(OCCCCCCCCCCCCCCCC)C(N)=O.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-2,3-dihexadecoxybutanamide?
The InChIKey is RDZCWLHCKSHEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-45-38(37-44-36-33-42(3)4)39(40(41)43)46-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h38-39H,5-37H2,1-4H3,(H2,41,43).
What are the key properties of 4-[2-(dimethylamino)ethoxy]-2,3-dihexadecoxybutanamide?
4-[2-(dimethylamino)ethoxy]-2,3-dihexadecoxybutanamide has a molecular weight of 655.11 g/mol, XLogP of 10.78, 39 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-2,3-dihexadecoxybutanamide is sourced from PubChem (CID 151698007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).