N-(3,4,4-trimethoxy-1-methylcyclohexa-2,5-dien-1-yl)benzamide

C17H21NO4 — CID 134878969

IUPACN-(3,4,4-trimethoxy-1-methylcyclohexa-2,5-dien-1-yl)benzamide
SMILESCOC1=CC(C)(NC(=O)c2ccccc2)C=CC1(OC)OC
InChIInChI=1S/C17H21NO4/c1-16(18-15(19)13-8-6-5-7-9-13)10-11-17(21-3,22-4)14(12-16)20-2/h5-12H,1-4H3,(H,18,19)
InChIKeyYHVVNJYEINPWQI-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.26
Rot. Bonds5

About N-(3,4,4-trimethoxy-1-methylcyclohexa-2,5-dien-1-yl)benzamide

N-(3,4,4-trimethoxy-1-methylcyclohexa-2,5-dien-1-yl)benzamide (PubChem CID 134878969) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-(3,4,4-trimethoxy-1-methylcyclohexa-2,5-dien-1-yl)benzamide.

Molecular Properties

Compound NameN-(3,4,4-trimethoxy-1-methylcyclohexa-2,5-dien-1-yl)benzamide
PubChem CID134878969
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC NameN-(3,4,4-trimethoxy-1-methylcyclohexa-2,5-dien-1-yl)benzamide
SMILESCOC1=CC(C)(NC(=O)c2ccccc2)C=CC1(OC)OC
InChIInChI=1S/C17H21NO4/c1-16(18-15(19)13-8-6-5-7-9-13)10-11-17(21-3,22-4)14(12-16)20-2/h5-12H,1-4H3,(H,18,19)
InChIKeyYHVVNJYEINPWQI-UHFFFAOYSA-N
XLogP2.26
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4,4-trimethoxy-1-methylcyclohexa-2,5-dien-1-yl)benzamide?
The IUPAC name of N-(3,4,4-trimethoxy-1-methylcyclohexa-2,5-dien-1-yl)benzamide (CID 134878969) is N-(3,4,4-trimethoxy-1-methylcyclohexa-2,5-dien-1-yl)benzamide.
What is the SMILES notation for N-(3,4,4-trimethoxy-1-methylcyclohexa-2,5-dien-1-yl)benzamide?
The canonical SMILES for N-(3,4,4-trimethoxy-1-methylcyclohexa-2,5-dien-1-yl)benzamide is COC1=CC(C)(NC(=O)c2ccccc2)C=CC1(OC)OC.
What is the InChIKey of N-(3,4,4-trimethoxy-1-methylcyclohexa-2,5-dien-1-yl)benzamide?
The InChIKey is YHVVNJYEINPWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-16(18-15(19)13-8-6-5-7-9-13)10-11-17(21-3,22-4)14(12-16)20-2/h5-12H,1-4H3,(H,18,19).
What are the key properties of N-(3,4,4-trimethoxy-1-methylcyclohexa-2,5-dien-1-yl)benzamide?
N-(3,4,4-trimethoxy-1-methylcyclohexa-2,5-dien-1-yl)benzamide has a molecular weight of 303.36 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,4-trimethoxy-1-methylcyclohexa-2,5-dien-1-yl)benzamide is sourced from PubChem (CID 134878969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).