1-[(3-chloro-2-methoxyphenyl)methyl]-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea

C16H17ClFN3O2 — CID 138019424

IUPAC1-[(3-chloro-2-methoxyphenyl)methyl]-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea
SMILESCOc1c(Cl)cccc1CNC(=O)N[C@@H](C)c1cncc(F)c1
InChIInChI=1S/C16H17ClFN3O2/c1-10(12-6-13(18)9-19-7-12)21-16(22)20-8-11-4-3-5-14(17)15(11)23-2/h3-7,9-10H,8H2,1-2H3,(H2,20,21,22)/t10-/m0/s1
InChIKeyXGUXYRQGNGECFB-JTQLQIEISA-N
MW337.78 g/mol
LogP3.44
Rot. Bonds5

About 1-[(3-chloro-2-methoxyphenyl)methyl]-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea

1-[(3-chloro-2-methoxyphenyl)methyl]-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea (PubChem CID 138019424) has the molecular formula C16H17ClFN3O2 and a molecular weight of 337.78 g/mol. Its IUPAC name is 1-[(3-chloro-2-methoxyphenyl)methyl]-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea.

Molecular Properties

Compound Name1-[(3-chloro-2-methoxyphenyl)methyl]-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea
PubChem CID138019424
Molecular FormulaC16H17ClFN3O2
Molecular Weight337.78 g/mol
Exact Mass337.10
IUPAC Name1-[(3-chloro-2-methoxyphenyl)methyl]-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea
SMILESCOc1c(Cl)cccc1CNC(=O)N[C@@H](C)c1cncc(F)c1
InChIInChI=1S/C16H17ClFN3O2/c1-10(12-6-13(18)9-19-7-12)21-16(22)20-8-11-4-3-5-14(17)15(11)23-2/h3-7,9-10H,8H2,1-2H3,(H2,20,21,22)/t10-/m0/s1
InChIKeyXGUXYRQGNGECFB-JTQLQIEISA-N
XLogP3.44
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea
CID 138019432
1-[(3-chloro-2-methoxyphenyl)methyl]-3-(2-fluoroethyl)urea
CID 59778682
1-[(2-chlorophenyl)methyl]-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 42924591
1-[(2,3-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)ethyl]urea
CID 47065818
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 95307063
5-chloro-6-ethoxy-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]pyridine-3-carboxamide
CID 97260007
1-[1-(3-chlorophenyl)ethyl]-3-[[2-(2-hydroxyethoxy)phenyl]methyl]urea
CID 111457961
1-[(2-chlorophenyl)methyl]-3-propan-2-ylurea
CID 23548600
1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2-methoxyphenyl)methyl]urea
CID 38149207
CID 156831702
CID 156831702
N-[(3-chloro-2-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 112610454
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 27517836

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-methoxyphenyl)methyl]-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea?
The IUPAC name of 1-[(3-chloro-2-methoxyphenyl)methyl]-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea (CID 138019424) is 1-[(3-chloro-2-methoxyphenyl)methyl]-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea.
What is the SMILES notation for 1-[(3-chloro-2-methoxyphenyl)methyl]-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea?
The canonical SMILES for 1-[(3-chloro-2-methoxyphenyl)methyl]-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea is COc1c(Cl)cccc1CNC(=O)N[C@@H](C)c1cncc(F)c1.
What is the InChIKey of 1-[(3-chloro-2-methoxyphenyl)methyl]-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea?
The InChIKey is XGUXYRQGNGECFB-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17ClFN3O2/c1-10(12-6-13(18)9-19-7-12)21-16(22)20-8-11-4-3-5-14(17)15(11)23-2/h3-7,9-10H,8H2,1-2H3,(H2,20,21,22)/t10-/m0/s1.
What are the key properties of 1-[(3-chloro-2-methoxyphenyl)methyl]-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea?
1-[(3-chloro-2-methoxyphenyl)methyl]-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea has a molecular weight of 337.78 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-methoxyphenyl)methyl]-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea is sourced from PubChem (CID 138019424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).