N-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

C21H22FN3O2 — CID 55580507

IUPACN-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C21H22FN3O2/c1-14(2)19(24-20(26)17-7-9-18(22)10-8-17)21(27)25(3)13-16-6-4-5-15(11-16)12-23/h4-11,14,19H,13H2,1-3H3,(H,24,26)
InChIKeyBXOZRIWOROIDJR-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.11
Rot. Bonds6

About N-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

N-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 55580507) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is N-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
PubChem CID55580507
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC NameN-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C21H22FN3O2/c1-14(2)19(24-20(26)17-7-9-18(22)10-8-17)21(27)25(3)13-16-6-4-5-15(11-16)12-23/h4-11,14,19H,13H2,1-3H3,(H,24,26)
InChIKeyBXOZRIWOROIDJR-UHFFFAOYSA-N
XLogP3.11
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
CID 42904951
4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
CID 38735611
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
CID 115579207
N-[1-[butyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 78795819
3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid
CID 64895922
N-[1-[(4-fluorophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195706
4-fluoro-N-[3-methyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 86920284
4-fluoro-N-[3-methyl-1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-1-oxobutan-2-yl]benzamide
CID 86929167
N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51147840
4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
CID 46412991
N-[(3-cyanophenyl)methyl]-4-fluoro-2-hydroxy-N-methylbenzamide
CID 103829715

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 55580507) is N-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N(C)Cc1cccc(C#N)c1.
What is the InChIKey of N-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The InChIKey is BXOZRIWOROIDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-14(2)19(24-20(26)17-7-9-18(22)10-8-17)21(27)25(3)13-16-6-4-5-15(11-16)12-23/h4-11,14,19H,13H2,1-3H3,(H,24,26).
What are the key properties of N-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
N-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 367.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 55580507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).