[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate

C21H21FN2O4 — CID 46792730

IUPAC[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate
SMILESCN(Cc1ccc(F)cc1)C(=O)COC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C21H21FN2O4/c1-24(12-14-2-8-17(22)9-3-14)19(25)13-28-21(27)16-6-10-18(11-7-16)23-20(26)15-4-5-15/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,23,26)
InChIKeyVNNUXQLUYGYBHZ-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.99
Rot. Bonds7

About [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate

[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate (PubChem CID 46792730) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate
PubChem CID46792730
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate
SMILESCN(Cc1ccc(F)cc1)C(=O)COC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C21H21FN2O4/c1-24(12-14-2-8-17(22)9-3-14)19(25)13-28-21(27)16-6-10-18(11-7-16)23-20(26)15-4-5-15/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,23,26)
InChIKeyVNNUXQLUYGYBHZ-UHFFFAOYSA-N
XLogP2.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[benzyl(ethyl)amino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 18085391
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-benzoylbenzoate
CID 7203975
N-(4-fluorophenyl)cyclopropanecarboxamide
CID 532027
N-[(4-chlorophenyl)methyl]-4-(cyclopropanecarbonylamino)-N-methylbenzamide
CID 31987516
ethyl 4-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109149492
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(cyclopropanecarbonylamino)benzoate
CID 46792773
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate
CID 18158295
2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505379
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 18080610
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethoxy-4-methylbenzoate
CID 55325913
(5-fluoro-2-methoxyphenyl)methyl 4-(cyclopropanecarbonylamino)benzoate
CID 31729487
4-amino-N-[4-[(dimethylamino)methyl]phenyl]cyclohexane-1-carboxamide
CID 60849621

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate?
The IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate (CID 46792730) is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate is CN(Cc1ccc(F)cc1)C(=O)COC(=O)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate?
The InChIKey is VNNUXQLUYGYBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-24(12-14-2-8-17(22)9-3-14)19(25)13-28-21(27)16-6-10-18(11-7-16)23-20(26)15-4-5-15/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,23,26).
What are the key properties of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate?
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate has a molecular weight of 384.41 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate is sourced from PubChem (CID 46792730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).