N-[2-[2-aminoethyl(dodecanoyl)amino]ethyl]dodecanamide

C28H57N3O2 — CID 13255836

IUPACN-[2-[2-aminoethyl(dodecanoyl)amino]ethyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NCCN(CCN)C(=O)CCCCCCCCCCC
InChIInChI=1S/C28H57N3O2/c1-3-5-7-9-11-13-15-17-19-21-27(32)30-24-26-31(25-23-29)28(33)22-20-18-16-14-12-10-8-6-4-2/h3-26,29H2,1-2H3,(H,30,32)
InChIKeyXJHXDLUEHHIPEZ-UHFFFAOYSA-N
MW467.78 g/mol
LogP6.73
Rot. Bonds25

About N-[2-[2-aminoethyl(dodecanoyl)amino]ethyl]dodecanamide

N-[2-[2-aminoethyl(dodecanoyl)amino]ethyl]dodecanamide (PubChem CID 13255836) has the molecular formula C28H57N3O2 and a molecular weight of 467.78 g/mol. Its IUPAC name is N-[2-[2-aminoethyl(dodecanoyl)amino]ethyl]dodecanamide.

Molecular Properties

Compound NameN-[2-[2-aminoethyl(dodecanoyl)amino]ethyl]dodecanamide
PubChem CID13255836
Molecular FormulaC28H57N3O2
Molecular Weight467.78 g/mol
Exact Mass467.45
IUPAC NameN-[2-[2-aminoethyl(dodecanoyl)amino]ethyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NCCN(CCN)C(=O)CCCCCCCCCCC
InChIInChI=1S/C28H57N3O2/c1-3-5-7-9-11-13-15-17-19-21-27(32)30-24-26-31(25-23-29)28(33)22-20-18-16-14-12-10-8-6-4-2/h3-26,29H2,1-2H3,(H,30,32)
InChIKeyXJHXDLUEHHIPEZ-UHFFFAOYSA-N
XLogP6.73
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.78
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-aminoethyl(decanoyl)amino]ethyl]hexadecanamide
CID 102064097
N-[2-[octanoyl-[2-(octanoylamino)ethyl]amino]ethyl]octanamide
CID 90402751
N-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide
CID 21492333
N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide
CID 3020501
N',N'-dioctadecyl-N-pentylhexanediamide
CID 174301276
N-(2-aminoethyl)-N-butylheptanamide
CID 114754100
N-(2-aminoethyl)nonanamide
CID 13028008
N-[2-[2-aminoethyl-[2-(hexanoylamino)ethyl]amino]ethyl]hexanamide
CID 53387315
N,N-bis[3-[(2-aminoacetyl)amino]propyl]dodecanamide
CID 129151974
(Z)-N-[2-[2-[[(Z)-octadec-9-enoyl]-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl]amino]ethylamino]ethyl]octadec-9-enamide
CID 90684442
acetic acid;N-(2-aminoethyl)octanamide
CID 161257212
N,N-bis(2-aminoethyl)-12-hydroxyoctadecanamide
CID 154347241

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-aminoethyl(dodecanoyl)amino]ethyl]dodecanamide?
The IUPAC name of N-[2-[2-aminoethyl(dodecanoyl)amino]ethyl]dodecanamide (CID 13255836) is N-[2-[2-aminoethyl(dodecanoyl)amino]ethyl]dodecanamide.
What is the SMILES notation for N-[2-[2-aminoethyl(dodecanoyl)amino]ethyl]dodecanamide?
The canonical SMILES for N-[2-[2-aminoethyl(dodecanoyl)amino]ethyl]dodecanamide is CCCCCCCCCCCC(=O)NCCN(CCN)C(=O)CCCCCCCCCCC.
What is the InChIKey of N-[2-[2-aminoethyl(dodecanoyl)amino]ethyl]dodecanamide?
The InChIKey is XJHXDLUEHHIPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57N3O2/c1-3-5-7-9-11-13-15-17-19-21-27(32)30-24-26-31(25-23-29)28(33)22-20-18-16-14-12-10-8-6-4-2/h3-26,29H2,1-2H3,(H,30,32).
What are the key properties of N-[2-[2-aminoethyl(dodecanoyl)amino]ethyl]dodecanamide?
N-[2-[2-aminoethyl(dodecanoyl)amino]ethyl]dodecanamide has a molecular weight of 467.78 g/mol, XLogP of 6.73, 25 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-aminoethyl(dodecanoyl)amino]ethyl]dodecanamide is sourced from PubChem (CID 13255836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).