methyl 5-[[[1-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]methyl]-2-methoxybenzoate

C21H25FN2O4 — CID 42934566

IUPACmethyl 5-[[[1-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)NC(c2ccc(F)cc2)C(C)C)ccc1OC
InChIInChI=1S/C21H25FN2O4/c1-13(2)19(15-6-8-16(22)9-7-15)24-21(26)23-12-14-5-10-18(27-3)17(11-14)20(25)28-4/h5-11,13,19H,12H2,1-4H3,(H2,23,24,26)
InChIKeyBRYIXDQZHDYEQI-UHFFFAOYSA-N
MW388.44 g/mol
LogP3.82
Rot. Bonds7

About methyl 5-[[[1-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]methyl]-2-methoxybenzoate

methyl 5-[[[1-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]methyl]-2-methoxybenzoate (PubChem CID 42934566) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is methyl 5-[[[1-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[1-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]methyl]-2-methoxybenzoate
PubChem CID42934566
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Namemethyl 5-[[[1-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)NC(c2ccc(F)cc2)C(C)C)ccc1OC
InChIInChI=1S/C21H25FN2O4/c1-13(2)19(15-6-8-16(22)9-7-15)24-21(26)23-12-14-5-10-18(27-3)17(11-14)20(25)28-4/h5-11,13,19H,12H2,1-4H3,(H2,23,24,26)
InChIKeyBRYIXDQZHDYEQI-UHFFFAOYSA-N
XLogP3.82
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[1-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[1-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]methyl]-2-methoxybenzoate (CID 42934566) is methyl 5-[[[1-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[1-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[1-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]methyl]-2-methoxybenzoate is COC(=O)c1cc(CNC(=O)NC(c2ccc(F)cc2)C(C)C)ccc1OC.
What is the InChIKey of methyl 5-[[[1-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]methyl]-2-methoxybenzoate?
The InChIKey is BRYIXDQZHDYEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-13(2)19(15-6-8-16(22)9-7-15)24-21(26)23-12-14-5-10-18(27-3)17(11-14)20(25)28-4/h5-11,13,19H,12H2,1-4H3,(H2,23,24,26).
What are the key properties of methyl 5-[[[1-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]methyl]-2-methoxybenzoate?
methyl 5-[[[1-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]methyl]-2-methoxybenzoate has a molecular weight of 388.44 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[1-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 42934566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).