1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea

C17H25F2N3O2 — CID 111453237

IUPAC1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea
SMILESCCCN1CCC(CNC(=O)NCC(O)c2c(F)cccc2F)C1
InChIInChI=1S/C17H25F2N3O2/c1-2-7-22-8-6-12(11-22)9-20-17(24)21-10-15(23)16-13(18)4-3-5-14(16)19/h3-5,12,15,23H,2,6-11H2,1H3,(H2,20,21,24)
InChIKeyIHMRUHQZPOGJIF-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.03
Rot. Bonds7

About 1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea

1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea (PubChem CID 111453237) has the molecular formula C17H25F2N3O2 and a molecular weight of 341.40 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea
PubChem CID111453237
Molecular FormulaC17H25F2N3O2
Molecular Weight341.40 g/mol
Exact Mass341.19
IUPAC Name1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea
SMILESCCCN1CCC(CNC(=O)NCC(O)c2c(F)cccc2F)C1
InChIInChI=1S/C17H25F2N3O2/c1-2-7-22-8-6-12(11-22)9-20-17(24)21-10-15(23)16-13(18)4-3-5-14(16)19/h3-5,12,15,23H,2,6-11H2,1H3,(H2,20,21,24)
InChIKeyIHMRUHQZPOGJIF-UHFFFAOYSA-N
XLogP2.03
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Urea, (beta-hydroxyphenethyl)-
CID 212827
Butyl [2,2,2-trifluoro-1-[(2-hydroxy-2-phenylethyl)amino]-1-(trifluoromethyl)ethyl]carbamate
CID 2729327
Ethyl 2,2,2-trifluoro-1-[(2-hydroxy-2-phenylethyl)amino]-1-(trifluoromethyl)ethylcarbamate
CID 383569
N-Dodecyl-N'-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]urea
CID 44456844
1-[2-[Bis(2-hydroxy-2-phenylethyl)amino]ethyl]imidazolidin-2-one
CID 2810885
1-[2-[(2-Hydroxy-2-phenylethyl)amino]ethyl]-3-prop-2-enylurea
CID 44271125
1-Butyl-3-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]urea
CID 44271126
1-dodecyl-3-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]urea
CID 44456823
1-[2-(3-Fluorophenyl)-2-hydroxyethyl]-3-[(2-fluorophenyl)methyl]urea
CID 47081484
1-[2-(3-Fluorophenyl)-2-hydroxyethyl]-3-(2-phenylethyl)urea
CID 47081485
1-Benzyl-3-[2-(3-fluorophenyl)-2-hydroxyethyl]urea
CID 51094198
1-[2-(2-Fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]urea
CID 51094201

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea?
The IUPAC name of 1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea (CID 111453237) is 1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea is CCCN1CCC(CNC(=O)NCC(O)c2c(F)cccc2F)C1.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea?
The InChIKey is IHMRUHQZPOGJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O2/c1-2-7-22-8-6-12(11-22)9-20-17(24)21-10-15(23)16-13(18)4-3-5-14(16)19/h3-5,12,15,23H,2,6-11H2,1H3,(H2,20,21,24).
What are the key properties of 1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea?
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea has a molecular weight of 341.40 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea is sourced from PubChem (CID 111453237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).