butyl N-(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)carbamate

C25H32N2O3 — CID 25207021

IUPACbutyl N-(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)carbamate
SMILESCCCCOC(=O)Nc1ccc2c(c1)C(C)(c1ccccc1)CC(C)(C)N2C(C)=O
InChIInChI=1S/C25H32N2O3/c1-6-7-15-30-23(29)26-20-13-14-22-21(16-20)25(5,19-11-9-8-10-12-19)17-24(3,4)27(22)18(2)28/h8-14,16H,6-7,15,17H2,1-5H3,(H,26,29)
InChIKeyOFWGBZCYRKFABH-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.88
Rot. Bonds5

About butyl N-(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)carbamate

butyl N-(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)carbamate (PubChem CID 25207021) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is butyl N-(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)carbamate.

Molecular Properties

Compound Namebutyl N-(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)carbamate
PubChem CID25207021
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Namebutyl N-(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)carbamate
SMILESCCCCOC(=O)Nc1ccc2c(c1)C(C)(c1ccccc1)CC(C)(C)N2C(C)=O
InChIInChI=1S/C25H32N2O3/c1-6-7-15-30-23(29)26-20-13-14-22-21(16-20)25(5,19-11-9-8-10-12-19)17-24(3,4)27(22)18(2)28/h8-14,16H,6-7,15,17H2,1-5H3,(H,26,29)
InChIKeyOFWGBZCYRKFABH-UHFFFAOYSA-N
XLogP5.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)carbamate?
The IUPAC name of butyl N-(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)carbamate (CID 25207021) is butyl N-(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)carbamate.
What is the SMILES notation for butyl N-(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)carbamate?
The canonical SMILES for butyl N-(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)carbamate is CCCCOC(=O)Nc1ccc2c(c1)C(C)(c1ccccc1)CC(C)(C)N2C(C)=O.
What is the InChIKey of butyl N-(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)carbamate?
The InChIKey is OFWGBZCYRKFABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-6-7-15-30-23(29)26-20-13-14-22-21(16-20)25(5,19-11-9-8-10-12-19)17-24(3,4)27(22)18(2)28/h8-14,16H,6-7,15,17H2,1-5H3,(H,26,29).
What are the key properties of butyl N-(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)carbamate?
butyl N-(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)carbamate has a molecular weight of 408.54 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)carbamate is sourced from PubChem (CID 25207021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).