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

C18H28FN3O2 — CID 97329057

IUPAC1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]urea
SMILESCN(C)Cc1ccc(CNC(=O)N[C@@H]2CCCC[C@H]2CO)cc1F
InChIInChI=1S/C18H28FN3O2/c1-22(2)11-14-8-7-13(9-16(14)19)10-20-18(24)21-17-6-4-3-5-15(17)12-23/h7-9,15,17,23H,3-6,10-12H2,1-2H3,(H2,20,21,24)/t15-,17+/m0/s1
InChIKeyZFMIVOLKGGJABX-DOTOQJQBSA-N
MW337.44 g/mol
LogP2.24
Rot. Bonds6

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

1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]urea (PubChem CID 97329057) has the molecular formula C18H28FN3O2 and a molecular weight of 337.44 g/mol. Its IUPAC name is 1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]urea
PubChem CID97329057
Molecular FormulaC18H28FN3O2
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC Name1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]urea
SMILESCN(C)Cc1ccc(CNC(=O)N[C@@H]2CCCC[C@H]2CO)cc1F
InChIInChI=1S/C18H28FN3O2/c1-22(2)11-14-8-7-13(9-16(14)19)10-20-18(24)21-17-6-4-3-5-15(17)12-23/h7-9,15,17,23H,3-6,10-12H2,1-2H3,(H2,20,21,24)/t15-,17+/m0/s1
InChIKeyZFMIVOLKGGJABX-DOTOQJQBSA-N
XLogP2.24
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]urea?
The IUPAC name of 1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]urea (CID 97329057) is 1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]urea?
The canonical SMILES for 1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]urea is CN(C)Cc1ccc(CNC(=O)N[C@@H]2CCCC[C@H]2CO)cc1F.
What is the InChIKey of 1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]urea?
The InChIKey is ZFMIVOLKGGJABX-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H28FN3O2/c1-22(2)11-14-8-7-13(9-16(14)19)10-20-18(24)21-17-6-4-3-5-15(17)12-23/h7-9,15,17,23H,3-6,10-12H2,1-2H3,(H2,20,21,24)/t15-,17+/m0/s1.
What are the key properties of 1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]urea?
1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]urea has a molecular weight of 337.44 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]urea is sourced from PubChem (CID 97329057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).