N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide

C30H61N3O2 — CID 162524665

IUPACN-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCCCC(NC)C(=O)NCCCCCCC
InChIInChI=1S/C30H61N3O2/c1-4-6-8-10-11-12-13-14-15-16-17-18-20-25-29(34)32-26-23-21-24-28(31-3)30(35)33-27-22-19-9-7-5-2/h28,31H,4-27H2,1-3H3,(H,32,34)(H,33,35)
InChIKeyKCYOJKMOFDSPHA-UHFFFAOYSA-N
MW495.84 g/mol
LogP7.43
Rot. Bonds27

About N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide

N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide (PubChem CID 162524665) has the molecular formula C30H61N3O2 and a molecular weight of 495.84 g/mol. Its IUPAC name is N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide.

Molecular Properties

Compound NameN-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide
PubChem CID162524665
Molecular FormulaC30H61N3O2
Molecular Weight495.84 g/mol
Exact Mass495.48
IUPAC NameN-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCCCC(NC)C(=O)NCCCCCCC
InChIInChI=1S/C30H61N3O2/c1-4-6-8-10-11-12-13-14-15-16-17-18-20-25-29(34)32-26-23-21-24-28(31-3)30(35)33-27-22-19-9-7-5-2/h28,31H,4-27H2,1-3H3,(H,32,34)(H,33,35)
InChIKeyKCYOJKMOFDSPHA-UHFFFAOYSA-N
XLogP7.43
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.84
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
N-[6-[[6-amino-2-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexyl]dodecanamide
CID 174243658
N-[5-(methylamino)-6-oxooctyl]hexadecanamide
CID 164856658
N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890
N-hexyl-6-methylheptanamide
CID 141197249
7-hydroxy-N-octadecyloctadecanamide
CID 57160535
N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide
CID 166897489
[6-(carboxyamino)-1-[6-(dodecanoylamino)hexylamino]-1-oxohexan-2-yl]carbamic acid
CID 174242727
4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane
CID 166081986
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
N-nonyltridecanamide
CID 154228217

Frequently Asked Questions

What is the IUPAC name of N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide?
The IUPAC name of N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide (CID 162524665) is N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide.
What is the SMILES notation for N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide?
The canonical SMILES for N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCCCCC(NC)C(=O)NCCCCCCC.
What is the InChIKey of N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide?
The InChIKey is KCYOJKMOFDSPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61N3O2/c1-4-6-8-10-11-12-13-14-15-16-17-18-20-25-29(34)32-26-23-21-24-28(31-3)30(35)33-27-22-19-9-7-5-2/h28,31H,4-27H2,1-3H3,(H,32,34)(H,33,35).
What are the key properties of N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide?
N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide has a molecular weight of 495.84 g/mol, XLogP of 7.43, 27 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide is sourced from PubChem (CID 162524665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).