3-(2,3-dimethylphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea

C23H30FN3O — CID 20908251

IUPAC3-(2,3-dimethylphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea
SMILESCCN1CCC(N(Cc2ccc(F)cc2)C(=O)Nc2cccc(C)c2C)CC1
InChIInChI=1S/C23H30FN3O/c1-4-26-14-12-21(13-15-26)27(16-19-8-10-20(24)11-9-19)23(28)25-22-7-5-6-17(2)18(22)3/h5-11,21H,4,12-16H2,1-3H3,(H,25,28)
InChIKeyNLTGAVDAIKRDEW-UHFFFAOYSA-N
MW383.51 g/mol
LogP4.96
Rot. Bonds5

About 3-(2,3-dimethylphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea

3-(2,3-dimethylphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea (PubChem CID 20908251) has the molecular formula C23H30FN3O and a molecular weight of 383.51 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea
PubChem CID20908251
Molecular FormulaC23H30FN3O
Molecular Weight383.51 g/mol
Exact Mass383.24
IUPAC Name3-(2,3-dimethylphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea
SMILESCCN1CCC(N(Cc2ccc(F)cc2)C(=O)Nc2cccc(C)c2C)CC1
InChIInChI=1S/C23H30FN3O/c1-4-26-14-12-21(13-15-26)27(16-19-8-10-20(24)11-9-19)23(28)25-22-7-5-6-17(2)18(22)3/h5-11,21H,4,12-16H2,1-3H3,(H,25,28)
InChIKeyNLTGAVDAIKRDEW-UHFFFAOYSA-N
XLogP4.96
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-chlorophenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea
CID 6625876
N-(2,3-dimethylphenyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45012649
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea
CID 20908077
3-(2,5-difluorophenyl)-1-(1-ethylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]urea
CID 20908214
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
N-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 17297980
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9435201
1-[(3-fluoro-5-methylphenyl)methyl]-3-(3-methylphenyl)-1-(1-propylpiperidin-4-yl)urea
CID 159712836
1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703394
1-cyclopropyl-3-(2,3-dimethylphenyl)-1-(4-hydroxybutyl)urea
CID 111754137
N-(2,3-dimethylphenyl)-2-(3-fluoropyrrolidin-1-yl)acetamide
CID 171327633
N-(2,3-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063688

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 3-(2,3-dimethylphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea (CID 20908251) is 3-(2,3-dimethylphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 3-(2,3-dimethylphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea is CCN1CCC(N(Cc2ccc(F)cc2)C(=O)Nc2cccc(C)c2C)CC1.
What is the InChIKey of 3-(2,3-dimethylphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea?
The InChIKey is NLTGAVDAIKRDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O/c1-4-26-14-12-21(13-15-26)27(16-19-8-10-20(24)11-9-19)23(28)25-22-7-5-6-17(2)18(22)3/h5-11,21H,4,12-16H2,1-3H3,(H,25,28).
What are the key properties of 3-(2,3-dimethylphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea?
3-(2,3-dimethylphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea has a molecular weight of 383.51 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 20908251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).