3-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-1-[(1S)-1-pyridin-3-ylethyl]urea

C18H22ClN3O2 — CID 97099117

IUPAC3-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-1-[(1S)-1-pyridin-3-ylethyl]urea
SMILESCCN(C(=O)NCc1ccc(Cl)cc1OC)[C@@H](C)c1cccnc1
InChIInChI=1S/C18H22ClN3O2/c1-4-22(13(2)14-6-5-9-20-11-14)18(23)21-12-15-7-8-16(19)10-17(15)24-3/h5-11,13H,4,12H2,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeyVJBXIVNTDXRREI-ZDUSSCGKSA-N
MW347.85 g/mol
LogP4.04
Rot. Bonds6

About 3-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-1-[(1S)-1-pyridin-3-ylethyl]urea

3-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-1-[(1S)-1-pyridin-3-ylethyl]urea (PubChem CID 97099117) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 3-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-1-[(1S)-1-pyridin-3-ylethyl]urea.

Molecular Properties

Compound Name3-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-1-[(1S)-1-pyridin-3-ylethyl]urea
PubChem CID97099117
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name3-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-1-[(1S)-1-pyridin-3-ylethyl]urea
SMILESCCN(C(=O)NCc1ccc(Cl)cc1OC)[C@@H](C)c1cccnc1
InChIInChI=1S/C18H22ClN3O2/c1-4-22(13(2)14-6-5-9-20-11-14)18(23)21-12-15-7-8-16(19)10-17(15)24-3/h5-11,13H,4,12H2,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeyVJBXIVNTDXRREI-ZDUSSCGKSA-N
XLogP4.04
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2,4-difluorophenyl)ethyl]-1-ethyl-1-[(1R)-1-pyridin-3-ylethyl]urea
CID 95628763
4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid
CID 122021129
5-chloro-N-ethyl-N-[(1R)-1-pyridin-3-ylethyl]pyrazolo[1,5-a]pyridine-2-carboxamide
CID 124841805
N-[(4-chloro-2-ethoxyphenyl)methyl]-2-pyridin-3-ylacetamide
CID 75387696
1-ethyl-3-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-[(1R)-1-pyridin-3-ylethyl]urea
CID 95770446
N-(5-chloro-2-methoxyphenyl)-2-(dimethylamino)-2-pyridin-3-ylacetamide
CID 110753997
3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 122065539
1-[1-(4-cyanophenyl)ethyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]urea
CID 47050200
1-ethyl-3-[(2S)-1-(2-fluorophenyl)propan-2-yl]-1-[(1R)-1-pyridin-3-ylethyl]urea
CID 95628753
3-[(4-chloro-2-methoxyphenyl)methyl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]urea
CID 138049627
3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea
CID 71972562
5-chloro-2-fluoro-N-methyl-N-(1-pyridin-3-ylethyl)benzamide
CID 77080919

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-1-[(1S)-1-pyridin-3-ylethyl]urea?
The IUPAC name of 3-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-1-[(1S)-1-pyridin-3-ylethyl]urea (CID 97099117) is 3-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-1-[(1S)-1-pyridin-3-ylethyl]urea.
What is the SMILES notation for 3-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-1-[(1S)-1-pyridin-3-ylethyl]urea?
The canonical SMILES for 3-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-1-[(1S)-1-pyridin-3-ylethyl]urea is CCN(C(=O)NCc1ccc(Cl)cc1OC)[C@@H](C)c1cccnc1.
What is the InChIKey of 3-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-1-[(1S)-1-pyridin-3-ylethyl]urea?
The InChIKey is VJBXIVNTDXRREI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-4-22(13(2)14-6-5-9-20-11-14)18(23)21-12-15-7-8-16(19)10-17(15)24-3/h5-11,13H,4,12H2,1-3H3,(H,21,23)/t13-/m0/s1.
What are the key properties of 3-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-1-[(1S)-1-pyridin-3-ylethyl]urea?
3-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-1-[(1S)-1-pyridin-3-ylethyl]urea has a molecular weight of 347.85 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-1-[(1S)-1-pyridin-3-ylethyl]urea is sourced from PubChem (CID 97099117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).