N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide

C36H72N2O2 — CID 130353709

IUPACN-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCC(C)CNC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H72N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(39)37-32-34(3)33-38-36(40)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34H,4-33H2,1-3H3,(H,37,39)(H,38,40)
InChIKeyPHEAWKCJLBQXOI-UHFFFAOYSA-N
MW564.98 g/mol
LogP10.82
Rot. Bonds32

About N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide

N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide (PubChem CID 130353709) has the molecular formula C36H72N2O2 and a molecular weight of 564.98 g/mol. Its IUPAC name is N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide.

Molecular Properties

Compound NameN-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide
PubChem CID130353709
Molecular FormulaC36H72N2O2
Molecular Weight564.98 g/mol
Exact Mass564.56
IUPAC NameN-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCC(C)CNC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H72N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(39)37-32-34(3)33-38-36(40)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34H,4-33H2,1-3H3,(H,37,39)(H,38,40)
InChIKeyPHEAWKCJLBQXOI-UHFFFAOYSA-N
XLogP10.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.98
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylpentyl)hexanamide
CID 173325003
N-(2-hydroxypropyl)nonadecanamide
CID 102118860
N-(4-chloro-2-methylbutyl)nonanamide
CID 114306121
N-[2-methyl-3-(methylamino)propyl]pentanamide
CID 81479545
N-(2-aminopropyl)octadecanamide
CID 86003506
N-(2-chloro-3-methylbutyl)heptanamide
CID 114754075
N-(2-ethoxypropyl)dodecanamide
CID 173205784
3-methyl-2-[(octanoylamino)methyl]butanoic acid
CID 65215548
methyl 3-(decanoylamino)-2-hydroxypropanoate
CID 103957869
N-(2-hydroxypropyl)dodecanamide;phosphoric acid
CID 175492996
N-(2-amino-4-methylpentyl)dodecanamide
CID 107158867
N-(3-amino-2-methyl-3-sulfanylidenepropyl)dodecanamide
CID 65450102

Frequently Asked Questions

What is the IUPAC name of N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide?
The IUPAC name of N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide (CID 130353709) is N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide.
What is the SMILES notation for N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide?
The canonical SMILES for N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCC(C)CNC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide?
The InChIKey is PHEAWKCJLBQXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(39)37-32-34(3)33-38-36(40)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34H,4-33H2,1-3H3,(H,37,39)(H,38,40).
What are the key properties of N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide?
N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide has a molecular weight of 564.98 g/mol, XLogP of 10.82, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide is sourced from PubChem (CID 130353709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).