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

C21H33NO3 — CID 118260691

IUPACN,3-dimethyl-N-(4-methylpentyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCCC(C)C)=C(C)C1=O
InChIInChI=1S/C21H33NO3/c1-13(2)10-9-11-22(8)17(23)12-21(6,7)18-16(5)19(24)14(3)15(4)20(18)25/h13H,9-12H2,1-8H3
InChIKeyVSIKEOZCULVPHY-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.10
Rot. Bonds7

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

N,3-dimethyl-N-(4-methylpentyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (PubChem CID 118260691) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is N,3-dimethyl-N-(4-methylpentyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

Molecular Properties

Compound NameN,3-dimethyl-N-(4-methylpentyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
PubChem CID118260691
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC NameN,3-dimethyl-N-(4-methylpentyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCCC(C)C)=C(C)C1=O
InChIInChI=1S/C21H33NO3/c1-13(2)10-9-11-22(8)17(23)12-21(6,7)18-16(5)19(24)14(3)15(4)20(18)25/h13H,9-12H2,1-8H3
InChIKeyVSIKEOZCULVPHY-UHFFFAOYSA-N
XLogP4.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.10
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'}

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-(4-methylpentyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The IUPAC name of N,3-dimethyl-N-(4-methylpentyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (CID 118260691) is N,3-dimethyl-N-(4-methylpentyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.
What is the SMILES notation for N,3-dimethyl-N-(4-methylpentyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The canonical SMILES for N,3-dimethyl-N-(4-methylpentyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCCC(C)C)=C(C)C1=O.
What is the InChIKey of N,3-dimethyl-N-(4-methylpentyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The InChIKey is VSIKEOZCULVPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-13(2)10-9-11-22(8)17(23)12-21(6,7)18-16(5)19(24)14(3)15(4)20(18)25/h13H,9-12H2,1-8H3.
What are the key properties of N,3-dimethyl-N-(4-methylpentyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
N,3-dimethyl-N-(4-methylpentyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide has a molecular weight of 347.50 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-(4-methylpentyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is sourced from PubChem (CID 118260691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).