N-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide

C14H15FN2O3 — CID 60821595

IUPACN-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
SMILESNC(=O)CCNC(=O)c1ccc(C#CCCO)cc1F
InChIInChI=1S/C14H15FN2O3/c15-12-9-10(3-1-2-8-18)4-5-11(12)14(20)17-7-6-13(16)19/h4-5,9,18H,2,6-8H2,(H2,16,19)(H,17,20)
InChIKeyWYGXDQFRNIGIDX-UHFFFAOYSA-N
MW278.28 g/mol
LogP0.16
Rot. Bonds5

About N-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide

N-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide (PubChem CID 60821595) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
PubChem CID60821595
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC NameN-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
SMILESNC(=O)CCNC(=O)c1ccc(C#CCCO)cc1F
InChIInChI=1S/C14H15FN2O3/c15-12-9-10(3-1-2-8-18)4-5-11(12)14(20)17-7-6-13(16)19/h4-5,9,18H,2,6-8H2,(H2,16,19)(H,17,20)
InChIKeyWYGXDQFRNIGIDX-UHFFFAOYSA-N
XLogP0.16
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 50.16
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-butyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60817076
2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60816903
N-(3-amino-3-oxopropyl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 60815623
N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 83114949
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 60821325
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide
CID 104764886
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide
CID 60816110
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 106240624
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propylbenzamide
CID 60816257
N-(4-amino-4-oxobutyl)-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide
CID 60864702
N-(2-amino-2-oxoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide
CID 65310935
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389036

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide (CID 60821595) is N-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide is NC(=O)CCNC(=O)c1ccc(C#CCCO)cc1F.
What is the InChIKey of N-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide?
The InChIKey is WYGXDQFRNIGIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c15-12-9-10(3-1-2-8-18)4-5-11(12)14(20)17-7-6-13(16)19/h4-5,9,18H,2,6-8H2,(H2,16,19)(H,17,20).
What are the key properties of N-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide?
N-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide has a molecular weight of 278.28 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide is sourced from PubChem (CID 60821595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).