1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea

C17H26FN3O2 — CID 111630802

IUPAC1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
SMILESCN(C)c1ccc(CNC(=O)NC2CCCCC2CO)cc1F
InChIInChI=1S/C17H26FN3O2/c1-21(2)16-8-7-12(9-14(16)18)10-19-17(23)20-15-6-4-3-5-13(15)11-22/h7-9,13,15,22H,3-6,10-11H2,1-2H3,(H2,19,20,23)
InChIKeySCIYXUZLVSKYFG-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.24
Rot. Bonds5

About 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea

1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea (PubChem CID 111630802) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
PubChem CID111630802
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
SMILESCN(C)c1ccc(CNC(=O)NC2CCCCC2CO)cc1F
InChIInChI=1S/C17H26FN3O2/c1-21(2)16-8-7-12(9-14(16)18)10-19-17(23)20-15-6-4-3-5-13(15)11-22/h7-9,13,15,22H,3-6,10-11H2,1-2H3,(H2,19,20,23)
InChIKeySCIYXUZLVSKYFG-UHFFFAOYSA-N
XLogP2.24
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]urea
CID 97329057
1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea
CID 97329056
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111630142
1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
CID 110024755
2-(3,4-difluorophenyl)-N-[2-(hydroxymethyl)cyclohexyl]acetamide
CID 103860383
N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443905
1-[(2-ethylphenyl)methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111631134
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(1-hydroxybutan-2-yl)urea
CID 110910378
1-[2-(3-fluorophenyl)ethyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111630412
1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(3-methylthiophen-2-yl)methyl]urea
CID 97008021
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[(4-morpholin-4-ylphenyl)methyl]urea
CID 86870833
1-[(4-chlorophenyl)methyl]-3-(2-methylcyclohexyl)urea
CID 47133576

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea?
The IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea (CID 111630802) is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea?
The canonical SMILES for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea is CN(C)c1ccc(CNC(=O)NC2CCCCC2CO)cc1F.
What is the InChIKey of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea?
The InChIKey is SCIYXUZLVSKYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2/c1-21(2)16-8-7-12(9-14(16)18)10-19-17(23)20-15-6-4-3-5-13(15)11-22/h7-9,13,15,22H,3-6,10-11H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea?
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea has a molecular weight of 323.41 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea is sourced from PubChem (CID 111630802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).