2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide

C13H15FN4O2 — CID 83114793

IUPAC2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide
SMILESNCC#Cc1ccc(F)cc1C(=O)NCCNC(N)=O
InChIInChI=1S/C13H15FN4O2/c14-10-4-3-9(2-1-5-15)11(8-10)12(19)17-6-7-18-13(16)20/h3-4,8H,5-7,15H2,(H,17,19)(H3,16,18,20)
InChIKeyWMSZETACIJFSQJ-UHFFFAOYSA-N
MW278.29 g/mol
LogP-0.47
Rot. Bonds4

About 2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide

2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide (PubChem CID 83114793) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide
PubChem CID83114793
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide
SMILESNCC#Cc1ccc(F)cc1C(=O)NCCNC(N)=O
InChIInChI=1S/C13H15FN4O2/c14-10-4-3-9(2-1-5-15)11(8-10)12(19)17-6-7-18-13(16)20/h3-4,8H,5-7,15H2,(H,17,19)(H3,16,18,20)
InChIKeyWMSZETACIJFSQJ-UHFFFAOYSA-N
XLogP-0.47
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-aminoprop-1-ynyl)-5-fluorobenzoyl]amino]ethyl carbamate
CID 83203785
2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60822004
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide
CID 83114640
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-(3-aminoprop-1-ynyl)-5-fluorobenzamide
CID 106240734
2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 106406953
2-(3-aminoprop-1-ynyl)-N-(cyclopentylmethyl)-5-fluorobenzamide
CID 60822341
4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide
CID 83114954
2-(3-aminoprop-1-ynyl)-5-fluoro-N-pentan-2-ylbenzamide
CID 60821499
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide
CID 63958382
2-(3-aminoprop-1-ynyl)-5-fluoro-N-piperidin-1-ylbenzamide
CID 83022965
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiatriazol-5-yl)benzamide
CID 114913838
2-amino-N-[2-(carbamoylamino)ethyl]-4-fluorobenzamide
CID 83120721

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide (CID 83114793) is 2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide is NCC#Cc1ccc(F)cc1C(=O)NCCNC(N)=O.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide?
The InChIKey is WMSZETACIJFSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c14-10-4-3-9(2-1-5-15)11(8-10)12(19)17-6-7-18-13(16)20/h3-4,8H,5-7,15H2,(H,17,19)(H3,16,18,20).
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide?
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide has a molecular weight of 278.29 g/mol, XLogP of -0.47, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide is sourced from PubChem (CID 83114793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).