4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide

C16H19FN2O2 — CID 63705769

IUPAC4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide
SMILESNCC#Cc1ccc(C(=O)NCC2CCOCC2)c(F)c1
InChIInChI=1S/C16H19FN2O2/c17-15-10-12(2-1-7-18)3-4-14(15)16(20)19-11-13-5-8-21-9-6-13/h3-4,10,13H,5-9,11,18H2,(H,19,20)
InChIKeyDSJFQMSMTBCLJX-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.29
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide

4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide (PubChem CID 63705769) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide
PubChem CID63705769
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide
SMILESNCC#Cc1ccc(C(=O)NCC2CCOCC2)c(F)c1
InChIInChI=1S/C16H19FN2O2/c17-15-10-12(2-1-7-18)3-4-14(15)16(20)19-11-13-5-8-21-9-6-13/h3-4,10,13H,5-9,11,18H2,(H,19,20)
InChIKeyDSJFQMSMTBCLJX-UHFFFAOYSA-N
XLogP1.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107414978
N-(cyclobutylmethyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 60816128
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 106027566
2-fluoro-4-methoxy-N-(oxan-4-ylmethyl)benzamide
CID 113228962
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 54921728
2,4-dichloro-N-(oxan-4-ylmethyl)benzamide
CID 110736396
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106422440
2-fluoro-4-methoxy-N-(oxolan-3-ylmethyl)benzamide
CID 113222377
4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 60820857
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 63961199
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60822006
5-(3-aminoprop-1-ynyl)-2-fluoro-N-[(2-methylcyclopentyl)methyl]benzamide
CID 107420316

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide (CID 63705769) is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide is NCC#Cc1ccc(C(=O)NCC2CCOCC2)c(F)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide?
The InChIKey is DSJFQMSMTBCLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c17-15-10-12(2-1-7-18)3-4-14(15)16(20)19-11-13-5-8-21-9-6-13/h3-4,10,13H,5-9,11,18H2,(H,19,20).
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide?
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide has a molecular weight of 290.34 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide is sourced from PubChem (CID 63705769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).