4-[[[(3-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)carbamoyl]amino]methyl]benzoic acid

C19H20ClFN2O4 — CID 122019966

IUPAC4-[[[(3-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)carbamoyl]amino]methyl]benzoic acid
SMILESCOCCN(Cc1ccc(F)c(Cl)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H20ClFN2O4/c1-27-9-8-23(12-14-4-7-17(21)16(20)10-14)19(26)22-11-13-2-5-15(6-3-13)18(24)25/h2-7,10H,8-9,11-12H2,1H3,(H,22,26)(H,24,25)
InChIKeyKJZJMWGZVYQLBD-UHFFFAOYSA-N
MW394.83 g/mol
LogP3.54
Rot. Bonds8

About 4-[[[(3-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)carbamoyl]amino]methyl]benzoic acid

4-[[[(3-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 122019966) has the molecular formula C19H20ClFN2O4 and a molecular weight of 394.83 g/mol. Its IUPAC name is 4-[[[(3-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(3-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)carbamoyl]amino]methyl]benzoic acid
PubChem CID122019966
Molecular FormulaC19H20ClFN2O4
Molecular Weight394.83 g/mol
Exact Mass394.11
IUPAC Name4-[[[(3-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)carbamoyl]amino]methyl]benzoic acid
SMILESCOCCN(Cc1ccc(F)c(Cl)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H20ClFN2O4/c1-27-9-8-23(12-14-4-7-17(21)16(20)10-14)19(26)22-11-13-2-5-15(6-3-13)18(24)25/h2-7,10H,8-9,11-12H2,1H3,(H,22,26)(H,24,25)
InChIKeyKJZJMWGZVYQLBD-UHFFFAOYSA-N
XLogP3.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[(3-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)carbamoyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[(3-chloro-4-fluorophenyl)methylcarbamoyl-ethylamino]propanoic acid
CID 62533788
3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)urea
CID 44756384
4-[[[2-methoxyethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid
CID 122020591
3-benzyl-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
CID 52906852
methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate
CID 62537765
4-[(3-chloro-4-fluorophenyl)methyl]benzoic acid
CID 116927199
4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
CID 62531732
3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid
CID 62532100
N-benzyl-4-[(carbamoylamino)methyl]-N-(2-methoxyethyl)benzamide
CID 17419919
N-[(3-chloro-4-fluorophenyl)methyl]-4-ethylbenzamide
CID 71822306
3-[2-(4-chlorophenyl)ethyl]-1,1-bis(2-methoxyethyl)urea
CID 108891943
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethoxybenzamide
CID 110784344

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(3-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)carbamoyl]amino]methyl]benzoic acid (CID 122019966) is 4-[[[(3-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(3-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(3-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)carbamoyl]amino]methyl]benzoic acid is COCCN(Cc1ccc(F)c(Cl)c1)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[(3-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is KJZJMWGZVYQLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O4/c1-27-9-8-23(12-14-4-7-17(21)16(20)10-14)19(26)22-11-13-2-5-15(6-3-13)18(24)25/h2-7,10H,8-9,11-12H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 4-[[[(3-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)carbamoyl]amino]methyl]benzoic acid?
4-[[[(3-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 394.83 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122019966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).