1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea

C21H26FN3O — CID 43063545

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
SMILESCc1ccc(CNC(=O)NCC(c2ccccc2)N2CCCC2)cc1F
InChIInChI=1S/C21H26FN3O/c1-16-9-10-17(13-19(16)22)14-23-21(26)24-15-20(25-11-5-6-12-25)18-7-3-2-4-8-18/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3,(H2,23,24,26)
InChIKeyJGGGJARBXOJXHM-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.77
Rot. Bonds6

About 1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea

1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea (PubChem CID 43063545) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
PubChem CID43063545
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
SMILESCc1ccc(CNC(=O)NCC(c2ccccc2)N2CCCC2)cc1F
InChIInChI=1S/C21H26FN3O/c1-16-9-10-17(13-19(16)22)14-23-21(26)24-15-20(25-11-5-6-12-25)18-7-3-2-4-8-18/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3,(H2,23,24,26)
InChIKeyJGGGJARBXOJXHM-UHFFFAOYSA-N
XLogP3.77
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 46555638
1-[[3-(dimethylamino)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 60607590
1-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)urea
CID 42890407
1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110895473
1-benzyl-3-[2-(4-ethoxyphenyl)-2-piperidin-1-ylethyl]urea
CID 110353410
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111325972
1-[(4-chlorophenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)urea
CID 42890774
1-[(1-hydroxycyclobutyl)methyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea
CID 97215316
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 38949085
1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea
CID 110354126
1-(2-hydroxypentyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 111337736
4-(acetamidomethyl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 31331095

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea (CID 43063545) is 1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea is Cc1ccc(CNC(=O)NCC(c2ccccc2)N2CCCC2)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea?
The InChIKey is JGGGJARBXOJXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O/c1-16-9-10-17(13-19(16)22)14-23-21(26)24-15-20(25-11-5-6-12-25)18-7-3-2-4-8-18/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3,(H2,23,24,26).
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea?
1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea has a molecular weight of 355.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 43063545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).