N-[4-(difluoromethoxy)phenyl]-2-(4-methylquinolin-1-ium-1-yl)acetamide

C19H17F2N2O2+ — CID 2480445

IUPACN-[4-(difluoromethoxy)phenyl]-2-(4-methylquinolin-1-ium-1-yl)acetamide
SMILESCc1cc[n+](CC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc12
InChIInChI=1S/C19H16F2N2O2/c1-13-10-11-23(17-5-3-2-4-16(13)17)12-18(24)22-14-6-8-15(9-7-14)25-19(20)21/h2-11,19H,12H2,1H3/p+1
InChIKeyDYTOZMHTMYIOME-UHFFFAOYSA-O
MW343.35 g/mol
LogP3.68
Rot. Bonds5

About N-[4-(difluoromethoxy)phenyl]-2-(4-methylquinolin-1-ium-1-yl)acetamide

N-[4-(difluoromethoxy)phenyl]-2-(4-methylquinolin-1-ium-1-yl)acetamide (PubChem CID 2480445) has the molecular formula C19H17F2N2O2+ and a molecular weight of 343.35 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-2-(4-methylquinolin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-2-(4-methylquinolin-1-ium-1-yl)acetamide
PubChem CID2480445
Molecular FormulaC19H17F2N2O2+
Molecular Weight343.35 g/mol
Exact Mass343.13
IUPAC NameN-[4-(difluoromethoxy)phenyl]-2-(4-methylquinolin-1-ium-1-yl)acetamide
SMILESCc1cc[n+](CC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc12
InChIInChI=1S/C19H16F2N2O2/c1-13-10-11-23(17-5-3-2-4-16(13)17)12-18(24)22-14-6-8-15(9-7-14)25-19(20)21/h2-11,19H,12H2,1H3/p+1
InChIKeyDYTOZMHTMYIOME-UHFFFAOYSA-O
XLogP3.68
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-(4-methylquinolin-1-ium-1-yl)acetamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-(4-methylquinolin-1-ium-1-yl)acetamide (CID 2480445) is N-[4-(difluoromethoxy)phenyl]-2-(4-methylquinolin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-2-(4-methylquinolin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-2-(4-methylquinolin-1-ium-1-yl)acetamide is Cc1cc[n+](CC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc12.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-2-(4-methylquinolin-1-ium-1-yl)acetamide?
The InChIKey is DYTOZMHTMYIOME-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16F2N2O2/c1-13-10-11-23(17-5-3-2-4-16(13)17)12-18(24)22-14-6-8-15(9-7-14)25-19(20)21/h2-11,19H,12H2,1H3/p+1.
What are the key properties of N-[4-(difluoromethoxy)phenyl]-2-(4-methylquinolin-1-ium-1-yl)acetamide?
N-[4-(difluoromethoxy)phenyl]-2-(4-methylquinolin-1-ium-1-yl)acetamide has a molecular weight of 343.35 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-2-(4-methylquinolin-1-ium-1-yl)acetamide is sourced from PubChem (CID 2480445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).