N-butyl-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

C19H29NO3 — CID 118264834

IUPACN-butyl-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCCCCN(C)C(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C19H29NO3/c1-8-9-10-20(7)15(21)11-19(5,6)16-14(4)17(22)12(2)13(3)18(16)23/h8-11H2,1-7H3
InChIKeyWPVUPMZWWHEMPV-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.47
Rot. Bonds6

About N-butyl-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

N-butyl-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (PubChem CID 118264834) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is N-butyl-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

Molecular Properties

Compound NameN-butyl-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
PubChem CID118264834
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC NameN-butyl-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCCCCN(C)C(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C19H29NO3/c1-8-9-10-20(7)15(21)11-19(5,6)16-14(4)17(22)12(2)13(3)18(16)23/h8-11H2,1-7H3
InChIKeyWPVUPMZWWHEMPV-UHFFFAOYSA-N
XLogP3.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze N-butyl-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The IUPAC name of N-butyl-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (CID 118264834) is N-butyl-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.
What is the SMILES notation for N-butyl-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The canonical SMILES for N-butyl-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is CCCCN(C)C(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of N-butyl-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The InChIKey is WPVUPMZWWHEMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-8-9-10-20(7)15(21)11-19(5,6)16-14(4)17(22)12(2)13(3)18(16)23/h8-11H2,1-7H3.
What are the key properties of N-butyl-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
N-butyl-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide has a molecular weight of 319.45 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is sourced from PubChem (CID 118264834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).