1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea

C20H22FN3O2 — CID 126797189

IUPAC1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCC1CCN(c2ccc(F)cc2)C1)Nc1ccc2c(c1)COC2
InChIInChI=1S/C20H22FN3O2/c21-17-2-5-19(6-3-17)24-8-7-14(11-24)10-22-20(25)23-18-4-1-15-12-26-13-16(15)9-18/h1-6,9,14H,7-8,10-13H2,(H2,22,23,25)
InChIKeyKWLHNRWDJVAGMZ-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.50
Rot. Bonds4

About 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea

1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 126797189) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
PubChem CID126797189
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCC1CCN(c2ccc(F)cc2)C1)Nc1ccc2c(c1)COC2
InChIInChI=1S/C20H22FN3O2/c21-17-2-5-19(6-3-17)24-8-7-14(11-24)10-22-20(25)23-18-4-1-15-12-26-13-16(15)9-18/h1-6,9,14H,7-8,10-13H2,(H2,22,23,25)
InChIKeyKWLHNRWDJVAGMZ-UHFFFAOYSA-N
XLogP3.50
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea with MolForge

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Related Compounds

4-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-methylbenzamide
CID 129369399
4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N,N-dimethylbenzamide
CID 126809247
1-cycloheptyl-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 71886089
1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 78893392
1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 4226014
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618670
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 3687659
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 52535068
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 51125795
3,3,3-trifluoro-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 122132458
N-ethyl-4-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-3-methylbenzamide
CID 129369404

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea (CID 126797189) is 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea is O=C(NCC1CCN(c2ccc(F)cc2)C1)Nc1ccc2c(c1)COC2.
What is the InChIKey of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is KWLHNRWDJVAGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c21-17-2-5-19(6-3-17)24-8-7-14(11-24)10-22-20(25)23-18-4-1-15-12-26-13-16(15)9-18/h1-6,9,14H,7-8,10-13H2,(H2,22,23,25).
What are the key properties of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea?
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 355.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 126797189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).