1-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(oxolan-3-yl)urea

C14H16FN3O2 — CID 104781003

IUPAC1-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(oxolan-3-yl)urea
SMILESNCC#Cc1cc(NC(=O)NC2CCOC2)ccc1F
InChIInChI=1S/C14H16FN3O2/c15-13-4-3-11(8-10(13)2-1-6-16)17-14(19)18-12-5-7-20-9-12/h3-4,8,12H,5-7,9,16H2,(H2,17,18,19)
InChIKeyXUTPFROOKIHCJV-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.05
Rot. Bonds2

About 1-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(oxolan-3-yl)urea

1-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(oxolan-3-yl)urea (PubChem CID 104781003) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 1-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(oxolan-3-yl)urea.

Molecular Properties

Compound Name1-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(oxolan-3-yl)urea
PubChem CID104781003
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name1-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(oxolan-3-yl)urea
SMILESNCC#Cc1cc(NC(=O)NC2CCOC2)ccc1F
InChIInChI=1S/C14H16FN3O2/c15-13-4-3-11(8-10(13)2-1-6-16)17-14(19)18-12-5-7-20-9-12/h3-4,8,12H,5-7,9,16H2,(H2,17,18,19)
InChIKeyXUTPFROOKIHCJV-UHFFFAOYSA-N
XLogP1.05
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide
CID 104780879
2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid
CID 107793067
1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea
CID 55203285
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]oxane-4-carboxamide
CID 65438048
1-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclobutylurea
CID 116658808
2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide
CID 81111848
4-(3-aminoprop-1-ynyl)-3-chloro-N-(oxolan-3-yl)benzamide
CID 81308398
1-(oxolan-3-yl)-3-(2,3,4-trifluorophenyl)urea
CID 113321934
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-phenylacetamide
CID 104780831
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide
CID 113452395
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]furan-3-carboxamide
CID 104780865
2-bromo-5-(oxolan-3-ylcarbamoylamino)benzoic acid
CID 115295933

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(oxolan-3-yl)urea?
The IUPAC name of 1-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(oxolan-3-yl)urea (CID 104781003) is 1-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(oxolan-3-yl)urea.
What is the SMILES notation for 1-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(oxolan-3-yl)urea?
The canonical SMILES for 1-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(oxolan-3-yl)urea is NCC#Cc1cc(NC(=O)NC2CCOC2)ccc1F.
What is the InChIKey of 1-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(oxolan-3-yl)urea?
The InChIKey is XUTPFROOKIHCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c15-13-4-3-11(8-10(13)2-1-6-16)17-14(19)18-12-5-7-20-9-12/h3-4,8,12H,5-7,9,16H2,(H2,17,18,19).
What are the key properties of 1-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(oxolan-3-yl)urea?
1-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(oxolan-3-yl)urea has a molecular weight of 277.30 g/mol, XLogP of 1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(oxolan-3-yl)urea is sourced from PubChem (CID 104781003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).