1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea

C21H26FN3O — CID 53234558

IUPAC1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea
SMILESCCN(C(=O)NCc1ccc(F)cc1)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H26FN3O/c1-2-25(21(26)23-14-17-8-10-19(22)11-9-17)20-12-13-24(16-20)15-18-6-4-3-5-7-18/h3-11,20H,2,12-16H2,1H3,(H,23,26)
InChIKeyKBDQNEJANFSBMC-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.63
Rot. Bonds6

About 1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea

1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea (PubChem CID 53234558) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea
PubChem CID53234558
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea
SMILESCCN(C(=O)NCc1ccc(F)cc1)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H26FN3O/c1-2-25(21(26)23-14-17-8-10-19(22)11-9-17)20-12-13-24(16-20)15-18-6-4-3-5-7-18/h3-11,20H,2,12-16H2,1H3,(H,23,26)
InChIKeyKBDQNEJANFSBMC-UHFFFAOYSA-N
XLogP3.63
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-difluorophenyl)methyl]-1-ethylurea
CID 123920650
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea
CID 53234320
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-(2-phenylethyl)urea
CID 53234561
1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea
CID 68753049
1-ethyl-3-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 142021620
3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038237
3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038236
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylthiourea
CID 23931715
1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(1-benzylpyrrolidin-3-yl)-3-(2-naphthalen-1-ylethyl)urea
CID 69170012
1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 86914093
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
1-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-ethylurea
CID 98878630

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea (CID 53234558) is 1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea is CCN(C(=O)NCc1ccc(F)cc1)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is KBDQNEJANFSBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O/c1-2-25(21(26)23-14-17-8-10-19(22)11-9-17)20-12-13-24(16-20)15-18-6-4-3-5-7-18/h3-11,20H,2,12-16H2,1H3,(H,23,26).
What are the key properties of 1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea?
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 355.46 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 53234558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).