N-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide

C21H42N2O2 — CID 5147569

IUPACN-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide
SMILESCCCCCCCC(=O)NCC(C)(C)CNC(=O)CCCCCCC
InChIInChI=1S/C21H42N2O2/c1-5-7-9-11-13-15-19(24)22-17-21(3,4)18-23-20(25)16-14-12-10-8-6-2/h5-18H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyFTHBLQBIKMJRMZ-UHFFFAOYSA-N
MW354.58 g/mol
LogP4.97
Rot. Bonds16

About N-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide

N-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide (PubChem CID 5147569) has the molecular formula C21H42N2O2 and a molecular weight of 354.58 g/mol. Its IUPAC name is N-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide.

Molecular Properties

Compound NameN-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide
PubChem CID5147569
Molecular FormulaC21H42N2O2
Molecular Weight354.58 g/mol
Exact Mass354.32
IUPAC NameN-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide
SMILESCCCCCCCC(=O)NCC(C)(C)CNC(=O)CCCCCCC
InChIInChI=1S/C21H42N2O2/c1-5-7-9-11-13-15-19(24)22-17-21(3,4)18-23-20(25)16-14-12-10-8-6-2/h5-18H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyFTHBLQBIKMJRMZ-UHFFFAOYSA-N
XLogP4.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.58
LogP ≤ 54.97
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-[2,2-dimethyl-3-(methylamino)propyl]heptanamide
CID 115271233
N-(5-bromo-2,2-dimethylpentyl)heptanamide
CID 106145537
N-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide
CID 162756117
N-(3-amino-2,2-dimethyl-3-oxopropyl)hexanamide
CID 141198616
N-(4-amino-2,2-dimethylbutyl)pentanamide
CID 106139700
N-ethylhexadecanamide
CID 18377756
N-ethyltridecanamide
CID 23297417
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
N-[(octadecanoylamino)methyl]tetracosanamide
CID 123600092
1-N',9-N'-di(heptanoyl)nonanedihydrazide
CID 154340616
N-[2-ethyl-2-(hydroxymethyl)butyl]octanamide
CID 113331570
N-[2-[[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2-oxoethyl]hexanamide
CID 170966316

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide?
The IUPAC name of N-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide (CID 5147569) is N-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide.
What is the SMILES notation for N-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide?
The canonical SMILES for N-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide is CCCCCCCC(=O)NCC(C)(C)CNC(=O)CCCCCCC.
What is the InChIKey of N-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide?
The InChIKey is FTHBLQBIKMJRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O2/c1-5-7-9-11-13-15-19(24)22-17-21(3,4)18-23-20(25)16-14-12-10-8-6-2/h5-18H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of N-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide?
N-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide has a molecular weight of 354.58 g/mol, XLogP of 4.97, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide is sourced from PubChem (CID 5147569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).