methyl 3-fluoro-4-[[(2-phenylpiperazine-1-carbonyl)amino]methyl]benzoate;hydrochloride

C20H23ClFN3O3 — CID 154989678

IUPACmethyl 3-fluoro-4-[[(2-phenylpiperazine-1-carbonyl)amino]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CNC(=O)N2CCNCC2c2ccccc2)c(F)c1.Cl
InChIInChI=1S/C20H22FN3O3.ClH/c1-27-19(25)15-7-8-16(17(21)11-15)12-23-20(26)24-10-9-22-13-18(24)14-5-3-2-4-6-14;/h2-8,11,18,22H,9-10,12-13H2,1H3,(H,23,26);1H
InChIKeyLARKXEUUYHYYST-UHFFFAOYSA-N
MW407.87 g/mol
LogP2.89
Rot. Bonds4

About methyl 3-fluoro-4-[[(2-phenylpiperazine-1-carbonyl)amino]methyl]benzoate;hydrochloride

methyl 3-fluoro-4-[[(2-phenylpiperazine-1-carbonyl)amino]methyl]benzoate;hydrochloride (PubChem CID 154989678) has the molecular formula C20H23ClFN3O3 and a molecular weight of 407.87 g/mol. Its IUPAC name is methyl 3-fluoro-4-[[(2-phenylpiperazine-1-carbonyl)amino]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[[(2-phenylpiperazine-1-carbonyl)amino]methyl]benzoate;hydrochloride
PubChem CID154989678
Molecular FormulaC20H23ClFN3O3
Molecular Weight407.87 g/mol
Exact Mass407.14
IUPAC Namemethyl 3-fluoro-4-[[(2-phenylpiperazine-1-carbonyl)amino]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CNC(=O)N2CCNCC2c2ccccc2)c(F)c1.Cl
InChIInChI=1S/C20H22FN3O3.ClH/c1-27-19(25)15-7-8-16(17(21)11-15)12-23-20(26)24-10-9-22-13-18(24)14-5-3-2-4-6-14;/h2-8,11,18,22H,9-10,12-13H2,1H3,(H,23,26);1H
InChIKeyLARKXEUUYHYYST-UHFFFAOYSA-N
XLogP2.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[[2-(4-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoate
CID 154989756
4-[[[2-(3-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoic acid;hydrochloride
CID 134584435
1-(2-phenylpiperazin-1-yl)butane-1,3-dione
CID 110477449
1-(2-phenylpiperazin-1-yl)propan-1-one
CID 73440047
(3-fluorophenyl)-[(2R)-2-phenylpiperazin-1-yl]methanone
CID 94997806
2-(4-methoxyphenyl)-1-(2-phenylpiperazin-1-yl)ethanone
CID 110109133
2,2-dimethyl-1-(2-phenylpiperazin-1-yl)butan-1-one
CID 121446464
4-oxo-4-(2-phenylpiperazin-1-yl)butanoic acid
CID 110481821
methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride
CID 140894138
methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate
CID 117381410
3-[2-oxo-2-(2-phenylpiperazin-1-yl)ethyl]imidazolidine-2,4-dione
CID 110109127
2-phenylpiperazine-1-carbonyl chloride
CID 154387784

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[[(2-phenylpiperazine-1-carbonyl)amino]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-fluoro-4-[[(2-phenylpiperazine-1-carbonyl)amino]methyl]benzoate;hydrochloride (CID 154989678) is methyl 3-fluoro-4-[[(2-phenylpiperazine-1-carbonyl)amino]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-fluoro-4-[[(2-phenylpiperazine-1-carbonyl)amino]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-fluoro-4-[[(2-phenylpiperazine-1-carbonyl)amino]methyl]benzoate;hydrochloride is COC(=O)c1ccc(CNC(=O)N2CCNCC2c2ccccc2)c(F)c1.Cl.
What is the InChIKey of methyl 3-fluoro-4-[[(2-phenylpiperazine-1-carbonyl)amino]methyl]benzoate;hydrochloride?
The InChIKey is LARKXEUUYHYYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3.ClH/c1-27-19(25)15-7-8-16(17(21)11-15)12-23-20(26)24-10-9-22-13-18(24)14-5-3-2-4-6-14;/h2-8,11,18,22H,9-10,12-13H2,1H3,(H,23,26);1H.
What are the key properties of methyl 3-fluoro-4-[[(2-phenylpiperazine-1-carbonyl)amino]methyl]benzoate;hydrochloride?
methyl 3-fluoro-4-[[(2-phenylpiperazine-1-carbonyl)amino]methyl]benzoate;hydrochloride has a molecular weight of 407.87 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[[(2-phenylpiperazine-1-carbonyl)amino]methyl]benzoate;hydrochloride is sourced from PubChem (CID 154989678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).