1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea

C16H17ClN2O — CID 27533669

IUPAC1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
SMILESC[C@H](NC(=O)NCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2O/c1-12(14-8-5-9-15(17)10-14)19-16(20)18-11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H2,18,19,20)/t12-/m0/s1
InChIKeyLJGLYHCKJRRUOH-LBPRGKRZSA-N
MW288.78 g/mol
LogP3.90
Rot. Bonds4

About 1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea

1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea (PubChem CID 27533669) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
PubChem CID27533669
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
SMILESC[C@H](NC(=O)NCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2O/c1-12(14-8-5-9-15(17)10-14)19-16(20)18-11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H2,18,19,20)/t12-/m0/s1
InChIKeyLJGLYHCKJRRUOH-LBPRGKRZSA-N
XLogP3.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]-N-methylbenzamide
CID 134006337
1-[(4-chlorophenyl)methyl]-3-(1-phenylethyl)urea
CID 108899206
1-[(1S)-1-(3-chlorophenyl)ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea
CID 96569165
1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 27533694
1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea
CID 112839734
1-[1-(3-chlorophenyl)ethyl]-3-methylurea
CID 47127326
1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47134201
1-[1-(3-chlorophenyl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111437923
1-[(3-chlorophenyl)methyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 110307002
1-[1-(3-chlorophenyl)ethyl]-3-[[2-(2-hydroxyethoxy)phenyl]methyl]urea
CID 111457961
1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]urea
CID 55683902
1-[1-(3-chlorophenyl)ethyl]-3-(2-hydroxy-4-methylpentyl)urea
CID 110909987

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea?
The IUPAC name of 1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea (CID 27533669) is 1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea.
What is the SMILES notation for 1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea?
The canonical SMILES for 1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea is C[C@H](NC(=O)NCc1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of 1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea?
The InChIKey is LJGLYHCKJRRUOH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-12(14-8-5-9-15(17)10-14)19-16(20)18-11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H2,18,19,20)/t12-/m0/s1.
What are the key properties of 1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea?
1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea has a molecular weight of 288.78 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea is sourced from PubChem (CID 27533669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).