N-(2-chloroacetyl)-N-icosanoylicosanamide

C42H80ClNO3 — CID 162712848

IUPACN-(2-chloroacetyl)-N-icosanoylicosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N(C(=O)CCl)C(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H80ClNO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(45)44(42(47)39-43)41(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3
InChIKeyILJVJGNQEVGIOJ-UHFFFAOYSA-N
MW682.56 g/mol
LogP14.19
Rot. Bonds37

About N-(2-chloroacetyl)-N-icosanoylicosanamide

N-(2-chloroacetyl)-N-icosanoylicosanamide (PubChem CID 162712848) has the molecular formula C42H80ClNO3 and a molecular weight of 682.56 g/mol. Its IUPAC name is N-(2-chloroacetyl)-N-icosanoylicosanamide.

Molecular Properties

Compound NameN-(2-chloroacetyl)-N-icosanoylicosanamide
PubChem CID162712848
Molecular FormulaC42H80ClNO3
Molecular Weight682.56 g/mol
Exact Mass681.58
IUPAC NameN-(2-chloroacetyl)-N-icosanoylicosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N(C(=O)CCl)C(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H80ClNO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(45)44(42(47)39-43)41(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3
InChIKeyILJVJGNQEVGIOJ-UHFFFAOYSA-N
XLogP14.19
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.56
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 141047117
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N-chloro-N-hydroxyhentriacontanamide
CID 87683958
N-decanoyl-N-methyldecanamide
CID 141076390
N,N-dimethyldecanamide;N,N-dimethyloctanamide
CID 155099591
2-chloro-N,N-di(nonyl)acetamide
CID 533173
10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid
CID 154082750
N,N-dimethyloctadecanamide;hydrobromide
CID 174406080
N-[2-[di(hexadecanoyl)amino]ethyl]-N-octadecanoyloctadecanamide
CID 88723391
N-hydroxy-N-methyloctadecanamide
CID 19818891
N,N-dimethyldodecanamide;hydrochloride
CID 173149987

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroacetyl)-N-icosanoylicosanamide?
The IUPAC name of N-(2-chloroacetyl)-N-icosanoylicosanamide (CID 162712848) is N-(2-chloroacetyl)-N-icosanoylicosanamide.
What is the SMILES notation for N-(2-chloroacetyl)-N-icosanoylicosanamide?
The canonical SMILES for N-(2-chloroacetyl)-N-icosanoylicosanamide is CCCCCCCCCCCCCCCCCCCC(=O)N(C(=O)CCl)C(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(2-chloroacetyl)-N-icosanoylicosanamide?
The InChIKey is ILJVJGNQEVGIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80ClNO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(45)44(42(47)39-43)41(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3.
What are the key properties of N-(2-chloroacetyl)-N-icosanoylicosanamide?
N-(2-chloroacetyl)-N-icosanoylicosanamide has a molecular weight of 682.56 g/mol, XLogP of 14.19, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroacetyl)-N-icosanoylicosanamide is sourced from PubChem (CID 162712848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).