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

C21H25NO3 — CID 67110637

IUPACN-benzyl-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(CCCC(=O)N(C)Cc2ccccc2)=C(C)C1=O
InChIInChI=1S/C21H25NO3/c1-14-15(2)21(25)18(16(3)20(14)24)11-8-12-19(23)22(4)13-17-9-6-5-7-10-17/h5-7,9-10H,8,11-13H2,1-4H3
InChIKeyXPIDMRIOXYMBDO-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.62
Rot. Bonds6

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

N-benzyl-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (PubChem CID 67110637) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
PubChem CID67110637
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC NameN-benzyl-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(CCCC(=O)N(C)Cc2ccccc2)=C(C)C1=O
InChIInChI=1S/C21H25NO3/c1-14-15(2)21(25)18(16(3)20(14)24)11-8-12-19(23)22(4)13-17-9-6-5-7-10-17/h5-7,9-10H,8,11-13H2,1-4H3
InChIKeyXPIDMRIOXYMBDO-UHFFFAOYSA-N
XLogP3.62
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.62
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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Related Compounds

N-benzyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 67159905
N-benzyl-N-methylpentanamide
CID 4629611
N-benzyl-N-methyl-4-(methylamino)butanamide
CID 60842037
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
N-benzyl-N-methyl-4-(propan-2-ylamino)butanamide
CID 60850765
N-(3-hydroxybutyl)-N-methyl-4-phenylbutanamide
CID 111695751
N-benzyl-N-methyl-3-[methyl(phenyl)sulfamoyl]propanamide
CID 110342924
N-benzyl-N-methyl-4-(2-pyridin-2-yl-1H-indol-3-yl)butanamide
CID 18827558
6-[methyl(2-phenylethyl)amino]-6-oxohexanoic acid
CID 23043994
N-benzyl-N-methyl-4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanamide
CID 18832831
(2S)-2-amino-5-[benzyl(methyl)amino]-5-oxopentanoic acid;hydrochloride
CID 166748454
3-[acetyl(benzyl)amino]-N-benzyl-N-methylpropanamide
CID 113118209

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The IUPAC name of N-benzyl-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (CID 67110637) is N-benzyl-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.
What is the SMILES notation for N-benzyl-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The canonical SMILES for N-benzyl-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is CC1=C(C)C(=O)C(CCCC(=O)N(C)Cc2ccccc2)=C(C)C1=O.
What is the InChIKey of N-benzyl-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The InChIKey is XPIDMRIOXYMBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-14-15(2)21(25)18(16(3)20(14)24)11-8-12-19(23)22(4)13-17-9-6-5-7-10-17/h5-7,9-10H,8,11-13H2,1-4H3.
What are the key properties of N-benzyl-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
N-benzyl-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide has a molecular weight of 339.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is sourced from PubChem (CID 67110637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).