1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea

C17H26FN3O2 — CID 84586646

IUPAC1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea
SMILESCc1cc(CNC(=O)NCCCN2CCOCC2)cc(C)c1F
InChIInChI=1S/C17H26FN3O2/c1-13-10-15(11-14(2)16(13)18)12-20-17(22)19-4-3-5-21-6-8-23-9-7-21/h10-11H,3-9,12H2,1-2H3,(H2,19,20,22)
InChIKeyLBDOKPHJAPFFSJ-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.96
Rot. Bonds6

About 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea

1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea (PubChem CID 84586646) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea
PubChem CID84586646
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Name1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea
SMILESCc1cc(CNC(=O)NCCCN2CCOCC2)cc(C)c1F
InChIInChI=1S/C17H26FN3O2/c1-13-10-15(11-14(2)16(13)18)12-20-17(22)19-4-3-5-21-6-8-23-9-7-21/h10-11H,3-9,12H2,1-2H3,(H2,19,20,22)
InChIKeyLBDOKPHJAPFFSJ-UHFFFAOYSA-N
XLogP1.96
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108897158
1-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ylethyl)urea
CID 33427522
1-(3-morpholin-4-ylpropyl)-3-(pyridin-3-ylmethyl)urea
CID 127566290
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)urea
CID 47038651
1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea
CID 60593286
4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 115745095
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111853274
1-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethenyl]-3-(3-morpholin-4-ylpropyl)urea
CID 2319024
1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-(3-morpholin-4-ylpropyl)urea
CID 2811707
1-[4-(difluoromethoxy)-2-methylphenyl]-3-(3-morpholin-4-ylpropyl)urea
CID 118782826
1-[2-(3-hydroxyphenyl)ethyl]-3-(4-morpholin-4-ylbutyl)urea
CID 99816188
1-(2-morpholin-4-ylethyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea
CID 112974407

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea (CID 84586646) is 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea is Cc1cc(CNC(=O)NCCCN2CCOCC2)cc(C)c1F.
What is the InChIKey of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea?
The InChIKey is LBDOKPHJAPFFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2/c1-13-10-15(11-14(2)16(13)18)12-20-17(22)19-4-3-5-21-6-8-23-9-7-21/h10-11H,3-9,12H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea?
1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea has a molecular weight of 323.41 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 84586646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).