1-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-3-ylmethoxy)phenyl]urea

C21H19ClFN3O3 — CID 166213427

IUPAC1-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-3-ylmethoxy)phenyl]urea
SMILESO=C(NCC(O)c1c(F)cccc1Cl)Nc1cccc(OCc2cccnc2)c1
InChIInChI=1S/C21H19ClFN3O3/c22-17-7-2-8-18(23)20(17)19(27)12-25-21(28)26-15-5-1-6-16(10-15)29-13-14-4-3-9-24-11-14/h1-11,19,27H,12-13H2,(H2,25,26,28)
InChIKeyHSGDBESXOWGYCI-UHFFFAOYSA-N
MW415.85 g/mol
LogP4.31
Rot. Bonds7

About 1-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-3-ylmethoxy)phenyl]urea

1-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-3-ylmethoxy)phenyl]urea (PubChem CID 166213427) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-3-ylmethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-3-ylmethoxy)phenyl]urea
PubChem CID166213427
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-3-ylmethoxy)phenyl]urea
SMILESO=C(NCC(O)c1c(F)cccc1Cl)Nc1cccc(OCc2cccnc2)c1
InChIInChI=1S/C21H19ClFN3O3/c22-17-7-2-8-18(23)20(17)19(27)12-25-21(28)26-15-5-1-6-16(10-15)29-13-14-4-3-9-24-11-14/h1-11,19,27H,12-13H2,(H2,25,26,28)
InChIKeyHSGDBESXOWGYCI-UHFFFAOYSA-N
XLogP4.31
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,3-difluorophenyl)ethyl]-3-[3-(pyridin-3-ylmethoxy)phenyl]urea
CID 75463707
1-[2-(3-fluorophenyl)-2-hydroxyethyl]-3-[3-[(4-fluorophenyl)methoxy]phenyl]urea
CID 56520326
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[3-(methoxymethyl)phenyl]urea
CID 111453013
3,4-dichloro-N-[2-oxo-2-[3-(pyridin-3-ylmethoxy)anilino]ethyl]benzamide
CID 60520711
2-methyl-3-(methylamino)-N-[3-(pyridin-3-ylmethoxy)phenyl]propanamide;dihydrochloride
CID 119846173
1-[3-[(4-fluorophenyl)methoxy]phenyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 86988466
3-chloro-6-fluoro-N-[3-(pyridin-3-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide
CID 55804939
3-amino-N-[3-(pyridin-3-ylmethoxy)phenyl]butanamide;dihydrochloride
CID 119846183
2-amino-2-methyl-N-[3-(pyridin-3-ylmethoxy)phenyl]propanamide;dihydrochloride
CID 119846147
(2S)-2-amino-4-methyl-N-[3-(pyridin-3-ylmethoxy)phenyl]pentanamide
CID 119846196
4-methylsulfanyl-N-[3-(pyridin-3-ylmethoxy)phenyl]benzamide
CID 78890950
N-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylmethoxy)benzamide
CID 55772208

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-3-ylmethoxy)phenyl]urea?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-3-ylmethoxy)phenyl]urea (CID 166213427) is 1-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-3-ylmethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-3-ylmethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-3-ylmethoxy)phenyl]urea is O=C(NCC(O)c1c(F)cccc1Cl)Nc1cccc(OCc2cccnc2)c1.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-3-ylmethoxy)phenyl]urea?
The InChIKey is HSGDBESXOWGYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c22-17-7-2-8-18(23)20(17)19(27)12-25-21(28)26-15-5-1-6-16(10-15)29-13-14-4-3-9-24-11-14/h1-11,19,27H,12-13H2,(H2,25,26,28).
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-3-ylmethoxy)phenyl]urea?
1-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-3-ylmethoxy)phenyl]urea has a molecular weight of 415.85 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-3-[3-(pyridin-3-ylmethoxy)phenyl]urea is sourced from PubChem (CID 166213427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).