1-[(4-tert-butylphenyl)methyl]-3-(2-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea

C24H32FN3O — CID 42702546

IUPAC1-[(4-tert-butylphenyl)methyl]-3-(2-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCC(C)(C)c1ccc(CN(CCN2CCCC2)C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C24H32FN3O/c1-24(2,3)20-12-10-19(11-13-20)18-28(17-16-27-14-6-7-15-27)23(29)26-22-9-5-4-8-21(22)25/h4-5,8-13H,6-7,14-18H2,1-3H3,(H,26,29)
InChIKeyDFSISHPUQQPOHC-UHFFFAOYSA-N
MW397.54 g/mol
LogP5.25
Rot. Bonds6

About 1-[(4-tert-butylphenyl)methyl]-3-(2-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea

1-[(4-tert-butylphenyl)methyl]-3-(2-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 42702546) has the molecular formula C24H32FN3O and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-(2-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-(2-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID42702546
Molecular FormulaC24H32FN3O
Molecular Weight397.54 g/mol
Exact Mass397.25
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-(2-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCC(C)(C)c1ccc(CN(CCN2CCCC2)C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C24H32FN3O/c1-24(2,3)20-12-10-19(11-13-20)18-28(17-16-27-14-6-7-15-27)23(29)26-22-9-5-4-8-21(22)25/h4-5,8-13H,6-7,14-18H2,1-3H3,(H,26,29)
InChIKeyDFSISHPUQQPOHC-UHFFFAOYSA-N
XLogP5.25
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 42702545
N-[(4-tert-butylphenyl)methyl]-2-phenyl-N-(2-piperidin-1-ylethyl)acetamide
CID 42697562
1-(2-aminoethyl)-1-benzyl-3-(2-fluorophenyl)urea
CID 61014414
N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031173
1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea
CID 3060889
1-benzyl-3-(2-fluorophenyl)-1-(4-methoxybutyl)urea
CID 47072864
3-(2-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea
CID 42706414
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea
CID 645912
4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 4081615
1-(3-amino-2,2-dimethylpropyl)-3-(2-fluorophenyl)-1-propylurea
CID 79667605
1-benzyl-1-tert-butyl-3-(2-fluorophenyl)urea
CID 4803240
2-[[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 4308382

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(2-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(2-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (CID 42702546) is 1-[(4-tert-butylphenyl)methyl]-3-(2-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-(2-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-(2-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is CC(C)(C)c1ccc(CN(CCN2CCCC2)C(=O)Nc2ccccc2F)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-(2-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is DFSISHPUQQPOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O/c1-24(2,3)20-12-10-19(11-13-20)18-28(17-16-27-14-6-7-15-27)23(29)26-22-9-5-4-8-21(22)25/h4-5,8-13H,6-7,14-18H2,1-3H3,(H,26,29).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-(2-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
1-[(4-tert-butylphenyl)methyl]-3-(2-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 397.54 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-(2-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 42702546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).