3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea

C20H23F2N3O2 — CID 71884624

IUPAC3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
SMILESCN(Cc1ccccc1O)C(=O)NCC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H23F2N3O2/c1-24(13-15-4-2-3-5-19(15)26)20(27)23-11-14-8-9-25(12-14)16-6-7-17(21)18(22)10-16/h2-7,10,14,26H,8-9,11-13H2,1H3,(H,23,27)
InChIKeyNKDONKIKAZZSLK-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.34
Rot. Bonds5

About 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea

3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea (PubChem CID 71884624) has the molecular formula C20H23F2N3O2 and a molecular weight of 375.42 g/mol. Its IUPAC name is 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
PubChem CID71884624
Molecular FormulaC20H23F2N3O2
Molecular Weight375.42 g/mol
Exact Mass375.18
IUPAC Name3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
SMILESCN(Cc1ccccc1O)C(=O)NCC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H23F2N3O2/c1-24(13-15-4-2-3-5-19(15)26)20(27)23-11-14-8-9-25(12-14)16-6-7-17(21)18(22)10-16/h2-7,10,14,26H,8-9,11-13H2,1H3,(H,23,27)
InChIKeyNKDONKIKAZZSLK-UHFFFAOYSA-N
XLogP3.34
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950647
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 167891514
2-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide
CID 111084730
(2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide
CID 51093935
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydroindole-1-carboxamide
CID 60591263
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 52511719
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110908059
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 60591659
1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 52531612
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethylindole-2-carboxamide
CID 95586466
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 95290703

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea (CID 71884624) is 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea is CN(Cc1ccccc1O)C(=O)NCC1CCN(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea?
The InChIKey is NKDONKIKAZZSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O2/c1-24(13-15-4-2-3-5-19(15)26)20(27)23-11-14-8-9-25(12-14)16-6-7-17(21)18(22)10-16/h2-7,10,14,26H,8-9,11-13H2,1H3,(H,23,27).
What are the key properties of 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea?
3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea has a molecular weight of 375.42 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 71884624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).