1-(3-aminopropyl)-3-[(2-fluorophenyl)methyl]urea

C11H16FN3O — CID 117235553

IUPAC1-(3-aminopropyl)-3-[(2-fluorophenyl)methyl]urea
SMILESNCCCNC(=O)NCc1ccccc1F
InChIInChI=1S/C11H16FN3O/c12-10-5-2-1-4-9(10)8-15-11(16)14-7-3-6-13/h1-2,4-5H,3,6-8,13H2,(H2,14,15,16)
InChIKeyYBYZZCYUEAMYSS-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.97
Rot. Bonds5

About 1-(3-aminopropyl)-3-[(2-fluorophenyl)methyl]urea

1-(3-aminopropyl)-3-[(2-fluorophenyl)methyl]urea (PubChem CID 117235553) has the molecular formula C11H16FN3O and a molecular weight of 225.27 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-[(2-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-[(2-fluorophenyl)methyl]urea
PubChem CID117235553
Molecular FormulaC11H16FN3O
Molecular Weight225.27 g/mol
Exact Mass225.13
IUPAC Name1-(3-aminopropyl)-3-[(2-fluorophenyl)methyl]urea
SMILESNCCCNC(=O)NCc1ccccc1F
InChIInChI=1S/C11H16FN3O/c12-10-5-2-1-4-9(10)8-15-11(16)14-7-3-6-13/h1-2,4-5H,3,6-8,13H2,(H2,14,15,16)
InChIKeyYBYZZCYUEAMYSS-UHFFFAOYSA-N
XLogP0.97
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea;hydrochloride
CID 154905922
1-(3-ethoxypropyl)-3-[(2-fluorophenyl)methyl]urea
CID 108897476
N-(3-aminopropyl)-4-(2-fluorophenyl)-2-methylbutanamide;hydrochloride
CID 119405746
ethyl 2-[(2-fluorophenyl)methylcarbamoylamino]acetate
CID 17174428
1-[2-(4-chlorophenoxy)ethyl]-3-[(2-fluorophenyl)methyl]urea
CID 112970906
N-[(2-fluorophenyl)methyl]carbamoyl bromide
CID 115193660
N'-(3-aminopropyl)-N-[(2-fluorophenyl)methyl]-N'-formyloxamide
CID 108528841
1-(3-aminopropyl)-3-[1-(2-fluorophenyl)cyclopropyl]urea
CID 110490666
2,3,4-trifluoro-N-[(2-fluorophenyl)methyl]benzamide
CID 110755457
1-[(2-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 47091719
N'-[(2-fluorophenyl)methyl]-N-(3-phenylpropyl)oxamide
CID 108984905
1-N-butyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109043672

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-[(2-fluorophenyl)methyl]urea?
The IUPAC name of 1-(3-aminopropyl)-3-[(2-fluorophenyl)methyl]urea (CID 117235553) is 1-(3-aminopropyl)-3-[(2-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-(3-aminopropyl)-3-[(2-fluorophenyl)methyl]urea?
The canonical SMILES for 1-(3-aminopropyl)-3-[(2-fluorophenyl)methyl]urea is NCCCNC(=O)NCc1ccccc1F.
What is the InChIKey of 1-(3-aminopropyl)-3-[(2-fluorophenyl)methyl]urea?
The InChIKey is YBYZZCYUEAMYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O/c12-10-5-2-1-4-9(10)8-15-11(16)14-7-3-6-13/h1-2,4-5H,3,6-8,13H2,(H2,14,15,16).
What are the key properties of 1-(3-aminopropyl)-3-[(2-fluorophenyl)methyl]urea?
1-(3-aminopropyl)-3-[(2-fluorophenyl)methyl]urea has a molecular weight of 225.27 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-[(2-fluorophenyl)methyl]urea is sourced from PubChem (CID 117235553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).