N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride

C20H25ClFN3O2 — CID 119548063

IUPACN-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)NCCc1ccc(N)cc1.Cl
InChIInChI=1S/C20H24FN3O2.ClH/c1-13(2)18(24-19(25)16-5-3-4-6-17(16)21)20(26)23-12-11-14-7-9-15(22)10-8-14;/h3-10,13,18H,11-12,22H2,1-2H3,(H,23,26)(H,24,25);1H
InChIKeyBDUJDTLFGKEXEF-UHFFFAOYSA-N
MW393.89 g/mol
LogP2.94
Rot. Bonds7

About N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride

N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride (PubChem CID 119548063) has the molecular formula C20H25ClFN3O2 and a molecular weight of 393.89 g/mol. Its IUPAC name is N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride
PubChem CID119548063
Molecular FormulaC20H25ClFN3O2
Molecular Weight393.89 g/mol
Exact Mass393.16
IUPAC NameN-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)NCCc1ccc(N)cc1.Cl
InChIInChI=1S/C20H24FN3O2.ClH/c1-13(2)18(24-19(25)16-5-3-4-6-17(16)21)20(26)23-12-11-14-7-9-15(22)10-8-14;/h3-10,13,18H,11-12,22H2,1-2H3,(H,23,26)(H,24,25);1H
InChIKeyBDUJDTLFGKEXEF-UHFFFAOYSA-N
XLogP2.94
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-2-fluorobenzamide
CID 39359576
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 4260266
N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride
CID 119548129
N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 84952247
2-ethoxy-N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2712700
2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide
CID 55328923
N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119548107
2-fluoro-N-[1-[(3-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 46447828
2-fluoro-N-[1-[2-(2-methoxy-5-methylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74617762
N-[2-(4-chlorophenyl)ethyl]-2-fluorobenzamide
CID 673830
2-fluoro-N-[3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]benzamide
CID 51151730
4-chloro-N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74645871

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride?
The IUPAC name of N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride (CID 119548063) is N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride is CC(C)C(NC(=O)c1ccccc1F)C(=O)NCCc1ccc(N)cc1.Cl.
What is the InChIKey of N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride?
The InChIKey is BDUJDTLFGKEXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2.ClH/c1-13(2)18(24-19(25)16-5-3-4-6-17(16)21)20(26)23-12-11-14-7-9-15(22)10-8-14;/h3-10,13,18H,11-12,22H2,1-2H3,(H,23,26)(H,24,25);1H.
What are the key properties of N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride?
N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride has a molecular weight of 393.89 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride is sourced from PubChem (CID 119548063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).