3-[2-(2-chlorophenoxy)ethyl]-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea

C16H23ClN2O3 — CID 97242852

IUPAC3-[2-(2-chlorophenoxy)ethyl]-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea
SMILESCN(C[C@H]1CCC[C@@H]1O)C(=O)NCCOc1ccccc1Cl
InChIInChI=1S/C16H23ClN2O3/c1-19(11-12-5-4-7-14(12)20)16(21)18-9-10-22-15-8-3-2-6-13(15)17/h2-3,6,8,12,14,20H,4-5,7,9-11H2,1H3,(H,18,21)/t12-,14+/m1/s1
InChIKeyALVUJQGBPMWREZ-OCCSQVGLSA-N
MW326.82 g/mol
LogP2.52
Rot. Bonds6

About 3-[2-(2-chlorophenoxy)ethyl]-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea

3-[2-(2-chlorophenoxy)ethyl]-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea (PubChem CID 97242852) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 3-[2-(2-chlorophenoxy)ethyl]-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-[2-(2-chlorophenoxy)ethyl]-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea
PubChem CID97242852
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name3-[2-(2-chlorophenoxy)ethyl]-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea
SMILESCN(C[C@H]1CCC[C@@H]1O)C(=O)NCCOc1ccccc1Cl
InChIInChI=1S/C16H23ClN2O3/c1-19(11-12-5-4-7-14(12)20)16(21)18-9-10-22-15-8-3-2-6-13(15)17/h2-3,6,8,12,14,20H,4-5,7,9-11H2,1H3,(H,18,21)/t12-,14+/m1/s1
InChIKeyALVUJQGBPMWREZ-OCCSQVGLSA-N
XLogP2.52
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-(2-phenylmethoxyethyl)urea
CID 109398797
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-(3-phenylpropyl)urea
CID 109397447
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-(3-pyridin-2-ylpropyl)urea
CID 75432521
3-[2-(4-ethylphenyl)ethyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109398672
3-[3-chloro-2-(dimethylamino)phenyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109396977
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(4-methylphenyl)sulfanylethyl]urea
CID 109397494
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-(2-propan-2-yloxyphenyl)urea
CID 109396973
3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 110012767
3-(2,3-dichlorophenoxy)-N-[(2-hydroxycyclopentyl)methyl]propanamide
CID 111471477
3-[2-(4-chlorophenoxy)propyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109398774
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]urea
CID 109398586
3-(2-chlorophenoxy)-N-(2-hydroxycyclohexyl)-N-methylpropanamide
CID 102635543

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenoxy)ethyl]-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea?
The IUPAC name of 3-[2-(2-chlorophenoxy)ethyl]-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea (CID 97242852) is 3-[2-(2-chlorophenoxy)ethyl]-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea.
What is the SMILES notation for 3-[2-(2-chlorophenoxy)ethyl]-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea?
The canonical SMILES for 3-[2-(2-chlorophenoxy)ethyl]-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea is CN(C[C@H]1CCC[C@@H]1O)C(=O)NCCOc1ccccc1Cl.
What is the InChIKey of 3-[2-(2-chlorophenoxy)ethyl]-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea?
The InChIKey is ALVUJQGBPMWREZ-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-19(11-12-5-4-7-14(12)20)16(21)18-9-10-22-15-8-3-2-6-13(15)17/h2-3,6,8,12,14,20H,4-5,7,9-11H2,1H3,(H,18,21)/t12-,14+/m1/s1.
What are the key properties of 3-[2-(2-chlorophenoxy)ethyl]-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea?
3-[2-(2-chlorophenoxy)ethyl]-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea has a molecular weight of 326.82 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenoxy)ethyl]-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea is sourced from PubChem (CID 97242852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).