15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadecanamide

C34H67N3O3 — CID 145453485

IUPAC15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadecanamide
SMILESCCCCC(=O)NCCCCN(CCCCNC(=O)C(C)C)C(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C34H67N3O3/c1-6-7-24-32(38)35-26-19-21-28-37(29-22-20-27-36-34(40)31(4)5)33(39)25-18-16-14-12-10-8-9-11-13-15-17-23-30(2)3/h30-31H,6-29H2,1-5H3,(H,35,38)(H,36,40)
InChIKeyAIKFNLGXHRKOLE-UHFFFAOYSA-N
MW565.93 g/mol
LogP8.18
Rot. Bonds28

About 15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadecanamide

15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadecanamide (PubChem CID 145453485) has the molecular formula C34H67N3O3 and a molecular weight of 565.93 g/mol. Its IUPAC name is 15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadecanamide.

Molecular Properties

Compound Name15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadecanamide
PubChem CID145453485
Molecular FormulaC34H67N3O3
Molecular Weight565.93 g/mol
Exact Mass565.52
IUPAC Name15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadecanamide
SMILESCCCCC(=O)NCCCCN(CCCCNC(=O)C(C)C)C(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C34H67N3O3/c1-6-7-24-32(38)35-26-19-21-28-37(29-22-20-27-36-34(40)31(4)5)33(39)25-18-16-14-12-10-8-9-11-13-15-17-23-30(2)3/h30-31H,6-29H2,1-5H3,(H,35,38)(H,36,40)
InChIKeyAIKFNLGXHRKOLE-UHFFFAOYSA-N
XLogP8.18
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.93
LogP ≤ 58.18
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

Ethylenebis(stearamide)
CID 8044
Lauramidopropyl Dimethylamine
CID 51392
Stearamidopropyl Dimethylamine
CID 62109
Myristamidopropyl Dimethylamine
CID 170759
N-(2-methylpropyl)dodecanamide
CID 345934
Palmitamidopropyl Dimethylamine
CID 38313
Octadecanamide, N-octadecyl-
CID 83292
Isostearamidopropyl Dimethylamine
CID 105621
Behenic acid dimethylaminopropylamide
CID 108912
N,N'-Ethylenebispalmitamide
CID 79654
Diethylenetriamine distearamide
CID 82465
N-cyclohexanecarbonylpentadecylamine
CID 44398718

Frequently Asked Questions

What is the IUPAC name of 15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadecanamide?
The IUPAC name of 15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadecanamide (CID 145453485) is 15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadecanamide.
What is the SMILES notation for 15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadecanamide?
The canonical SMILES for 15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadecanamide is CCCCC(=O)NCCCCN(CCCCNC(=O)C(C)C)C(=O)CCCCCCCCCCCCCC(C)C.
What is the InChIKey of 15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadecanamide?
The InChIKey is AIKFNLGXHRKOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67N3O3/c1-6-7-24-32(38)35-26-19-21-28-37(29-22-20-27-36-34(40)31(4)5)33(39)25-18-16-14-12-10-8-9-11-13-15-17-23-30(2)3/h30-31H,6-29H2,1-5H3,(H,35,38)(H,36,40).
What are the key properties of 15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadecanamide?
15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadecanamide has a molecular weight of 565.93 g/mol, XLogP of 8.18, 28 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadecanamide is sourced from PubChem (CID 145453485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).