3-(2,4-dimethylphenyl)-1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea

C24H32FN3O — CID 26400867

IUPAC3-(2,4-dimethylphenyl)-1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea
SMILESCc1ccc(NC(=O)N(C)C[C@@H]2CCCN(CCc3ccc(F)cc3)C2)c(C)c1
InChIInChI=1S/C24H32FN3O/c1-18-6-11-23(19(2)15-18)26-24(29)27(3)16-21-5-4-13-28(17-21)14-12-20-7-9-22(25)10-8-20/h6-11,15,21H,4-5,12-14,16-17H2,1-3H3,(H,26,29)/t21-/m0/s1
InChIKeyGEMWYBWOQVGDIH-NRFANRHFSA-N
MW397.54 g/mol
LogP4.86
Rot. Bonds6

About 3-(2,4-dimethylphenyl)-1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea

3-(2,4-dimethylphenyl)-1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea (PubChem CID 26400867) has the molecular formula C24H32FN3O and a molecular weight of 397.54 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea
PubChem CID26400867
Molecular FormulaC24H32FN3O
Molecular Weight397.54 g/mol
Exact Mass397.25
IUPAC Name3-(2,4-dimethylphenyl)-1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea
SMILESCc1ccc(NC(=O)N(C)C[C@@H]2CCCN(CCc3ccc(F)cc3)C2)c(C)c1
InChIInChI=1S/C24H32FN3O/c1-18-6-11-23(19(2)15-18)26-24(29)27(3)16-21-5-4-13-28(17-21)14-12-20-7-9-22(25)10-8-20/h6-11,15,21H,4-5,12-14,16-17H2,1-3H3,(H,26,29)/t21-/m0/s1
InChIKeyGEMWYBWOQVGDIH-NRFANRHFSA-N
XLogP4.86
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2,4-dimethylphenyl)-1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea with MolForge

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Related Compounds

3-(2,4-dimethylphenyl)-1-methyl-1-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]urea
CID 42593982
1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-propylurea
CID 25448302
N'-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide
CID 42404091
N-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2-dimethyl-6-oxo-1H-pyridine-4-carboxamide
CID 97284932
4-chloro-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide
CID 97270147
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-4-fluoro-N-methylbenzamide
CID 45179371
N'-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N'-methylbutanediamide
CID 23723218
methyl 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylcarbamoyl]benzoate
CID 25369950
N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylcyclobutanamine
CID 26392696
1-(cyclohexylmethyl)-3-(4-fluoro-2-methylphenyl)-1-methylurea
CID 47032646
1-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea
CID 42456744
3-(2-fluorophenyl)-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylpropanamide
CID 42402093

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea (CID 26400867) is 3-(2,4-dimethylphenyl)-1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea is Cc1ccc(NC(=O)N(C)C[C@@H]2CCCN(CCc3ccc(F)cc3)C2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea?
The InChIKey is GEMWYBWOQVGDIH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32FN3O/c1-18-6-11-23(19(2)15-18)26-24(29)27(3)16-21-5-4-13-28(17-21)14-12-20-7-9-22(25)10-8-20/h6-11,15,21H,4-5,12-14,16-17H2,1-3H3,(H,26,29)/t21-/m0/s1.
What are the key properties of 3-(2,4-dimethylphenyl)-1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea?
3-(2,4-dimethylphenyl)-1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea has a molecular weight of 397.54 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea is sourced from PubChem (CID 26400867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).