N-[(3,4-difluorophenyl)-(1-hydroxyquinolin-1-ium-7-yl)methyl]-3-methylbutanamide

C21H21F2N2O2+ — CID 57383764

IUPACN-[(3,4-difluorophenyl)-(1-hydroxyquinolin-1-ium-7-yl)methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(c1ccc(F)c(F)c1)c1ccc2ccc[n+](O)c2c1
InChIInChI=1S/C21H20F2N2O2/c1-13(2)10-20(26)24-21(15-7-8-17(22)18(23)11-15)16-6-5-14-4-3-9-25(27)19(14)12-16/h3-9,11-13,21H,10H2,1-2H3,(H-,24,26,27)/p+1
InChIKeyFNHKAEBNSDMIAA-UHFFFAOYSA-O
MW371.41 g/mol
LogP3.89
Rot. Bonds5

About N-[(3,4-difluorophenyl)-(1-hydroxyquinolin-1-ium-7-yl)methyl]-3-methylbutanamide

N-[(3,4-difluorophenyl)-(1-hydroxyquinolin-1-ium-7-yl)methyl]-3-methylbutanamide (PubChem CID 57383764) has the molecular formula C21H21F2N2O2+ and a molecular weight of 371.41 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)-(1-hydroxyquinolin-1-ium-7-yl)methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)-(1-hydroxyquinolin-1-ium-7-yl)methyl]-3-methylbutanamide
PubChem CID57383764
Molecular FormulaC21H21F2N2O2+
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC NameN-[(3,4-difluorophenyl)-(1-hydroxyquinolin-1-ium-7-yl)methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(c1ccc(F)c(F)c1)c1ccc2ccc[n+](O)c2c1
InChIInChI=1S/C21H20F2N2O2/c1-13(2)10-20(26)24-21(15-7-8-17(22)18(23)11-15)16-6-5-14-4-3-9-25(27)19(14)12-16/h3-9,11-13,21H,10H2,1-2H3,(H-,24,26,27)/p+1
InChIKeyFNHKAEBNSDMIAA-UHFFFAOYSA-O
XLogP3.89
TPSA53.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide
CID 78778452
N-[(3,4-difluorophenyl)-(8-hydroxy-2-pyrrolidin-1-ylquinolin-7-yl)methyl]-3-methylbutanamide
CID 57383832
N-[1-(3,4-difluorophenyl)ethyl]-3-phenylbutanamide
CID 43000604
N-[(S)-(3,4-difluorophenyl)-(3-methylsulfanylphenyl)methyl]-2-(methylamino)acetamide
CID 99776261
N-(2-amino-1-naphthalen-2-ylethyl)-3-methylbutanamide
CID 120567667
2-[1-(3,4-difluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 43398099
N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide
CID 110781014
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylacetamide
CID 112764194
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylsulfanylacetamide
CID 51150831
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium
CID 8638935
(3S)-3-(carbamoylamino)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-phenylpropanamide
CID 26082762
N-[1-(3,4-difluorophenyl)ethyl]butanamide
CID 60630405

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)-(1-hydroxyquinolin-1-ium-7-yl)methyl]-3-methylbutanamide?
The IUPAC name of N-[(3,4-difluorophenyl)-(1-hydroxyquinolin-1-ium-7-yl)methyl]-3-methylbutanamide (CID 57383764) is N-[(3,4-difluorophenyl)-(1-hydroxyquinolin-1-ium-7-yl)methyl]-3-methylbutanamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)-(1-hydroxyquinolin-1-ium-7-yl)methyl]-3-methylbutanamide?
The canonical SMILES for N-[(3,4-difluorophenyl)-(1-hydroxyquinolin-1-ium-7-yl)methyl]-3-methylbutanamide is CC(C)CC(=O)NC(c1ccc(F)c(F)c1)c1ccc2ccc[n+](O)c2c1.
What is the InChIKey of N-[(3,4-difluorophenyl)-(1-hydroxyquinolin-1-ium-7-yl)methyl]-3-methylbutanamide?
The InChIKey is FNHKAEBNSDMIAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20F2N2O2/c1-13(2)10-20(26)24-21(15-7-8-17(22)18(23)11-15)16-6-5-14-4-3-9-25(27)19(14)12-16/h3-9,11-13,21H,10H2,1-2H3,(H-,24,26,27)/p+1.
What are the key properties of N-[(3,4-difluorophenyl)-(1-hydroxyquinolin-1-ium-7-yl)methyl]-3-methylbutanamide?
N-[(3,4-difluorophenyl)-(1-hydroxyquinolin-1-ium-7-yl)methyl]-3-methylbutanamide has a molecular weight of 371.41 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)-(1-hydroxyquinolin-1-ium-7-yl)methyl]-3-methylbutanamide is sourced from PubChem (CID 57383764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).