methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate

C18H20N2O3 — CID 127567013

IUPACmethyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)NC(C)c2ccccc2)cc1
InChIInChI=1S/C18H20N2O3/c1-13(15-6-4-3-5-7-15)20-18(22)19-12-14-8-10-16(11-9-14)17(21)23-2/h3-11,13H,12H2,1-2H3,(H2,19,20,22)
InChIKeyGCWOFERITYACFO-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.03
Rot. Bonds5

About methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate

methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate (PubChem CID 127567013) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate
PubChem CID127567013
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namemethyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)NC(C)c2ccccc2)cc1
InChIInChI=1S/C18H20N2O3/c1-13(15-6-4-3-5-7-15)20-18(22)19-12-14-8-10-16(11-9-14)17(21)23-2/h3-11,13H,12H2,1-2H3,(H2,19,20,22)
InChIKeyGCWOFERITYACFO-UHFFFAOYSA-N
XLogP3.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-(1-phenylethyl)urea
CID 108899206
1-[(4-fluorophenyl)methyl]-3-(1-phenylethyl)urea
CID 51290878
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734846
1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)urea
CID 46486002
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
methyl 4-[[4-(4-hydroxyphenyl)butan-2-ylcarbamoylamino]methyl]benzoate
CID 43066055
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9369212
1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate
CID 22823575
1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
CID 27533669
methyl 4-[[1-(4-hydroxyphenoxy)ethylcarbamoylamino]methyl]benzoate
CID 108871239
methyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate
CID 69109044

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate (CID 127567013) is methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate is COC(=O)c1ccc(CNC(=O)NC(C)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate?
The InChIKey is GCWOFERITYACFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13(15-6-4-3-5-7-15)20-18(22)19-12-14-8-10-16(11-9-14)17(21)23-2/h3-11,13H,12H2,1-2H3,(H2,19,20,22).
What are the key properties of methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate?
methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate has a molecular weight of 312.37 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 127567013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).