N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide

C14H15FN2O3 — CID 62804364

IUPACN-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide
SMILESNCC#Cc1ccc(NC(=O)C2COCCO2)c(F)c1
InChIInChI=1S/C14H15FN2O3/c15-11-8-10(2-1-5-16)3-4-12(11)17-14(18)13-9-19-6-7-20-13/h3-4,8,13H,5-7,9,16H2,(H,17,18)
InChIKeyRPFNLOGOEKJCAL-UHFFFAOYSA-N
MW278.28 g/mol
LogP0.49
Rot. Bonds2

About N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide

N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide (PubChem CID 62804364) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide
PubChem CID62804364
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide
SMILESNCC#Cc1ccc(NC(=O)C2COCCO2)c(F)c1
InChIInChI=1S/C14H15FN2O3/c15-11-8-10(2-1-5-16)3-4-12(11)17-14(18)13-9-19-6-7-20-13/h3-4,8,13H,5-7,9,16H2,(H,17,18)
InChIKeyRPFNLOGOEKJCAL-UHFFFAOYSA-N
XLogP0.49
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide
CID 81288528
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide
CID 81270841
1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea
CID 62698555
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002393
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]urea
CID 60814279
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide
CID 80594944
N-(2-cyano-4-fluorophenyl)-1,4-dioxane-2-carboxamide
CID 79954692
N-[4-(4-hydroxybut-1-ynyl)phenyl]-1,4-dioxane-2-carboxamide
CID 62805457
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]cyclopropanecarboxamide
CID 60803979
1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea
CID 54922971
2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid
CID 43359644
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]furan-3-carboxamide
CID 60804299

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide (CID 62804364) is N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide is NCC#Cc1ccc(NC(=O)C2COCCO2)c(F)c1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide?
The InChIKey is RPFNLOGOEKJCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c15-11-8-10(2-1-5-16)3-4-12(11)17-14(18)13-9-19-6-7-20-13/h3-4,8,13H,5-7,9,16H2,(H,17,18).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide?
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide has a molecular weight of 278.28 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 62804364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).