N-[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]octanamide

C23H31NO3 — CID 71574794

IUPACN-[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]octanamide
SMILESCCCCCCCC(=O)NCC(C)(C)CC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C23H31NO3/c1-4-5-6-7-8-13-21(26)24-16-23(2,3)15-17-14-20(25)18-11-9-10-12-19(18)22(17)27/h9-12,14H,4-8,13,15-16H2,1-3H3,(H,24,26)
InChIKeyPSLYROOZVUUXCB-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.89
Rot. Bonds10

About N-[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]octanamide

N-[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]octanamide (PubChem CID 71574794) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is N-[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]octanamide.

Molecular Properties

Compound NameN-[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]octanamide
PubChem CID71574794
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC NameN-[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]octanamide
SMILESCCCCCCCC(=O)NCC(C)(C)CC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C23H31NO3/c1-4-5-6-7-8-13-21(26)24-16-23(2,3)15-17-14-20(25)18-11-9-10-12-19(18)22(17)27/h9-12,14H,4-8,13,15-16H2,1-3H3,(H,24,26)
InChIKeyPSLYROOZVUUXCB-UHFFFAOYSA-N
XLogP4.89
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]octanamide 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

N-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide
CID 5147569
2-heptylnaphthalene-1,4-dione
CID 3016258
3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700832
N-[2,2-dimethyl-3-(methylamino)propyl]heptanamide
CID 115271233
2-dec-3-ynylnaphthalene-1,4-dione
CID 165064818
N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide
CID 101291084
N-(5-bromo-2,2-dimethylpentyl)heptanamide
CID 106145537
N-(1,3-dioxoisoindol-2-yl)octanamide
CID 11173742
N-(2-chloro-2-phenylethyl)heptanamide
CID 114753979
N-(2-chloro-2-phenylethyl)decanamide
CID 114295700
N-(9,10-dioxoanthracen-1-yl)decanamide
CID 4282760
N-benzylundecanamide
CID 5078198

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]octanamide?
The IUPAC name of N-[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]octanamide (CID 71574794) is N-[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]octanamide.
What is the SMILES notation for N-[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]octanamide?
The canonical SMILES for N-[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]octanamide is CCCCCCCC(=O)NCC(C)(C)CC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of N-[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]octanamide?
The InChIKey is PSLYROOZVUUXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-4-5-6-7-8-13-21(26)24-16-23(2,3)15-17-14-20(25)18-11-9-10-12-19(18)22(17)27/h9-12,14H,4-8,13,15-16H2,1-3H3,(H,24,26).
What are the key properties of N-[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]octanamide?
N-[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]octanamide has a molecular weight of 369.51 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]octanamide is sourced from PubChem (CID 71574794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).