1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea

C20H30FN3O3 — CID 121496180

IUPAC1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea
SMILESCC(C)C(=O)N1CCC(CNC(=O)N(CCO)Cc2ccccc2F)CC1
InChIInChI=1S/C20H30FN3O3/c1-15(2)19(26)23-9-7-16(8-10-23)13-22-20(27)24(11-12-25)14-17-5-3-4-6-18(17)21/h3-6,15-16,25H,7-14H2,1-2H3,(H,22,27)
InChIKeyMTOMYQCAFGPPTA-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.22
Rot. Bonds7

About 1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea

1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea (PubChem CID 121496180) has the molecular formula C20H30FN3O3 and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea
PubChem CID121496180
Molecular FormulaC20H30FN3O3
Molecular Weight379.48 g/mol
Exact Mass379.23
IUPAC Name1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea
SMILESCC(C)C(=O)N1CCC(CNC(=O)N(CCO)Cc2ccccc2F)CC1
InChIInChI=1S/C20H30FN3O3/c1-15(2)19(26)23-9-7-16(8-10-23)13-22-20(27)24(11-12-25)14-17-5-3-4-6-18(17)21/h3-6,15-16,25H,7-14H2,1-2H3,(H,22,27)
InChIKeyMTOMYQCAFGPPTA-UHFFFAOYSA-N
XLogP2.22
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea with MolForge

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Related Compounds

N-benzylmorpholine-4-carboxamide
CID 760018
1-N-benzyl-3-N-(2-methylpropyl)piperidine-1,3-dicarboxamide
CID 3222825
4-(3-Hydroxycarbamoyl-propyl)-piperidine-1-carboxylic acid benzylamide
CID 52918060
N~3~-benzyl-N~1~,N~1~-dimethylpiperidine-1,3-dicarboxamide
CID 3244897
N~1~,N~1~-dimethyl-N~3~-(4-methylbenzyl)piperidine-1,3-dicarboxamide
CID 3247582
4-N-[(4-fluorophenyl)methyl]-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 5123397
N-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 6467378
4-{3-[benzyl(methyl)amino]-3-oxopropyl}-N-butyl-1-piperidinecarboxamide
CID 23723949
US9260413, Example 6
CID 123132951
Piperidine-1,4-dicarboxylic acid bis-benzylamide
CID 646543
2-[3-[(2-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 5308272
ethyl N-[(4-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)carbonyl]-beta-alaninate
CID 23723746

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea (CID 121496180) is 1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea is CC(C)C(=O)N1CCC(CNC(=O)N(CCO)Cc2ccccc2F)CC1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea?
The InChIKey is MTOMYQCAFGPPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O3/c1-15(2)19(26)23-9-7-16(8-10-23)13-22-20(27)24(11-12-25)14-17-5-3-4-6-18(17)21/h3-6,15-16,25H,7-14H2,1-2H3,(H,22,27).
What are the key properties of 1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea?
1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea has a molecular weight of 379.48 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 121496180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).