N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide

C38H75N3O3 — CID 3020501

IUPACN-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(C)=O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H75N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(43)40-33-35-41(34-32-39-36(3)42)38(44)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-35H2,1-3H3,(H,39,42)(H,40,43)
InChIKeySMIOMPTWIHHAGO-UHFFFAOYSA-N
MW622.04 g/mol
LogP10.03
Rot. Bonds34

About N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide

N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide (PubChem CID 3020501) has the molecular formula C38H75N3O3 and a molecular weight of 622.04 g/mol. Its IUPAC name is N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide.

Molecular Properties

Compound NameN-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide
PubChem CID3020501
Molecular FormulaC38H75N3O3
Molecular Weight622.04 g/mol
Exact Mass621.58
IUPAC NameN-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(C)=O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H75N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(43)40-33-35-41(34-32-39-36(3)42)38(44)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-35H2,1-3H3,(H,39,42)(H,40,43)
InChIKeySMIOMPTWIHHAGO-UHFFFAOYSA-N
XLogP10.03
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.04
LogP ≤ 510.03
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

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CID 90402751
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N-[2-[2-aminoethyl(decanoyl)amino]ethyl]hexadecanamide
CID 102064097
N',N'-dioctadecyl-N-pentylhexanediamide
CID 174301276
N-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide
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(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-[bis[2-(octadecanoylamino)ethyl]carbamoyl-[2-(octadecanoylamino)ethyl]amino]ethyl]octadecanamide
CID 154734795
5-acetamido-N-butylpentanamide
CID 123729472
N-[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-4-oxobutyl]dodecanamide
CID 122631868
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
N,N-bis[3-[(2-aminoacetyl)amino]propyl]dodecanamide
CID 129151974
N-(2-acetamidoethyl)-N-butylpropanamide
CID 170264353

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide?
The IUPAC name of N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide (CID 3020501) is N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide.
What is the SMILES notation for N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide?
The canonical SMILES for N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCCN(CCNC(C)=O)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide?
The InChIKey is SMIOMPTWIHHAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(43)40-33-35-41(34-32-39-36(3)42)38(44)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-35H2,1-3H3,(H,39,42)(H,40,43).
What are the key properties of N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide?
N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide has a molecular weight of 622.04 g/mol, XLogP of 10.03, 34 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide is sourced from PubChem (CID 3020501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).