N-[3-(2-chloro-3-methyloxiran-2-yl)propyl]-16-methylheptadecanamide

C24H46ClNO2 — CID 139942133

IUPACN-[3-(2-chloro-3-methyloxiran-2-yl)propyl]-16-methylheptadecanamide
SMILESCC(C)CCCCCCCCCCCCCCC(=O)NCCCC1(Cl)OC1C
InChIInChI=1S/C24H46ClNO2/c1-21(2)17-14-12-10-8-6-4-5-7-9-11-13-15-18-23(27)26-20-16-19-24(25)22(3)28-24/h21-22H,4-20H2,1-3H3,(H,26,27)
InChIKeyBYJLBQMFXCCXBA-UHFFFAOYSA-N
MW416.09 g/mol
LogP7.35
Rot. Bonds19

About N-[3-(2-chloro-3-methyloxiran-2-yl)propyl]-16-methylheptadecanamide

N-[3-(2-chloro-3-methyloxiran-2-yl)propyl]-16-methylheptadecanamide (PubChem CID 139942133) has the molecular formula C24H46ClNO2 and a molecular weight of 416.09 g/mol. Its IUPAC name is N-[3-(2-chloro-3-methyloxiran-2-yl)propyl]-16-methylheptadecanamide.

Molecular Properties

Compound NameN-[3-(2-chloro-3-methyloxiran-2-yl)propyl]-16-methylheptadecanamide
PubChem CID139942133
Molecular FormulaC24H46ClNO2
Molecular Weight416.09 g/mol
Exact Mass415.32
IUPAC NameN-[3-(2-chloro-3-methyloxiran-2-yl)propyl]-16-methylheptadecanamide
SMILESCC(C)CCCCCCCCCCCCCCC(=O)NCCCC1(Cl)OC1C
InChIInChI=1S/C24H46ClNO2/c1-21(2)17-14-12-10-8-6-4-5-7-9-11-13-15-18-23(27)26-20-16-19-24(25)22(3)28-24/h21-22H,4-20H2,1-3H3,(H,26,27)
InChIKeyBYJLBQMFXCCXBA-UHFFFAOYSA-N
XLogP7.35
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.09
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-7-methyloctanamide
CID 154028337
4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781
N-hexyl-6-methylheptanamide
CID 141197249
5-chloro-N-(5-methylhexyl)pentanamide
CID 115325090
12-(5-methylhexylamino)-12-oxododecanethioic S-acid
CID 156820065
3-(7-methyloctanoylamino)propanoic acid
CID 115729984
N-(2-aminoethyl)-7-methyloctanamide
CID 145373236
N-(5-methylhexyl)-5-(propan-2-ylamino)pentanamide
CID 130327808
N,N'-bis(3-methylbutyl)hexanediamide
CID 5045138
8-methyl-N-(3-propan-2-yloxypropyl)nonanamide
CID 147959666
N-(7-methyloctyl)-3-sulfanylpropanamide
CID 107818548
6-methyl-N-[3-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]propyl]heptanamide
CID 130253038

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-3-methyloxiran-2-yl)propyl]-16-methylheptadecanamide?
The IUPAC name of N-[3-(2-chloro-3-methyloxiran-2-yl)propyl]-16-methylheptadecanamide (CID 139942133) is N-[3-(2-chloro-3-methyloxiran-2-yl)propyl]-16-methylheptadecanamide.
What is the SMILES notation for N-[3-(2-chloro-3-methyloxiran-2-yl)propyl]-16-methylheptadecanamide?
The canonical SMILES for N-[3-(2-chloro-3-methyloxiran-2-yl)propyl]-16-methylheptadecanamide is CC(C)CCCCCCCCCCCCCCC(=O)NCCCC1(Cl)OC1C.
What is the InChIKey of N-[3-(2-chloro-3-methyloxiran-2-yl)propyl]-16-methylheptadecanamide?
The InChIKey is BYJLBQMFXCCXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46ClNO2/c1-21(2)17-14-12-10-8-6-4-5-7-9-11-13-15-18-23(27)26-20-16-19-24(25)22(3)28-24/h21-22H,4-20H2,1-3H3,(H,26,27).
What are the key properties of N-[3-(2-chloro-3-methyloxiran-2-yl)propyl]-16-methylheptadecanamide?
N-[3-(2-chloro-3-methyloxiran-2-yl)propyl]-16-methylheptadecanamide has a molecular weight of 416.09 g/mol, XLogP of 7.35, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-3-methyloxiran-2-yl)propyl]-16-methylheptadecanamide is sourced from PubChem (CID 139942133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).