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

C14H16FN3O3 — CID 106240734

IUPACN-[2-(2-amino-2-oxoethoxy)ethyl]-2-(3-aminoprop-1-ynyl)-5-fluorobenzamide
SMILESNCC#Cc1ccc(F)cc1C(=O)NCCOCC(N)=O
InChIInChI=1S/C14H16FN3O3/c15-11-4-3-10(2-1-5-16)12(8-11)14(20)18-6-7-21-9-13(17)19/h3-4,8H,5-7,9,16H2,(H2,17,19)(H,18,20)
InChIKeyRDEMBHYMBZNTCT-UHFFFAOYSA-N
MW293.30 g/mol
LogP-0.63
Rot. Bonds6

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

N-[2-(2-amino-2-oxoethoxy)ethyl]-2-(3-aminoprop-1-ynyl)-5-fluorobenzamide (PubChem CID 106240734) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethoxy)ethyl]-2-(3-aminoprop-1-ynyl)-5-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethoxy)ethyl]-2-(3-aminoprop-1-ynyl)-5-fluorobenzamide
PubChem CID106240734
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC NameN-[2-(2-amino-2-oxoethoxy)ethyl]-2-(3-aminoprop-1-ynyl)-5-fluorobenzamide
SMILESNCC#Cc1ccc(F)cc1C(=O)NCCOCC(N)=O
InChIInChI=1S/C14H16FN3O3/c15-11-4-3-10(2-1-5-16)12(8-11)14(20)18-6-7-21-9-13(17)19/h3-4,8H,5-7,9,16H2,(H2,17,19)(H,18,20)
InChIKeyRDEMBHYMBZNTCT-UHFFFAOYSA-N
XLogP-0.63
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide
CID 83114793
2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzamide
CID 60822238
2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60822004
2-(3-aminoprop-1-ynyl)-N-(cyclopentylmethyl)-5-fluorobenzamide
CID 60822341
2-(3-aminoprop-1-ynyl)-N-(2-butoxyethyl)-5-methylbenzamide
CID 81111595
N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminoprop-1-ynyl)pyridine-2-carboxamide
CID 106240712
2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 106406953
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(1-methoxypropan-2-yl)benzamide
CID 54922265
2-(3-aminoprop-1-ynyl)-5-fluoro-N-pentan-2-ylbenzamide
CID 60821499
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 106240624
N-(2-amino-2-oxoethyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)benzamide
CID 60816589

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethoxy)ethyl]-2-(3-aminoprop-1-ynyl)-5-fluorobenzamide?
The IUPAC name of N-[2-(2-amino-2-oxoethoxy)ethyl]-2-(3-aminoprop-1-ynyl)-5-fluorobenzamide (CID 106240734) is N-[2-(2-amino-2-oxoethoxy)ethyl]-2-(3-aminoprop-1-ynyl)-5-fluorobenzamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethoxy)ethyl]-2-(3-aminoprop-1-ynyl)-5-fluorobenzamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethoxy)ethyl]-2-(3-aminoprop-1-ynyl)-5-fluorobenzamide is NCC#Cc1ccc(F)cc1C(=O)NCCOCC(N)=O.
What is the InChIKey of N-[2-(2-amino-2-oxoethoxy)ethyl]-2-(3-aminoprop-1-ynyl)-5-fluorobenzamide?
The InChIKey is RDEMBHYMBZNTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c15-11-4-3-10(2-1-5-16)12(8-11)14(20)18-6-7-21-9-13(17)19/h3-4,8H,5-7,9,16H2,(H2,17,19)(H,18,20).
What are the key properties of N-[2-(2-amino-2-oxoethoxy)ethyl]-2-(3-aminoprop-1-ynyl)-5-fluorobenzamide?
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-(3-aminoprop-1-ynyl)-5-fluorobenzamide has a molecular weight of 293.30 g/mol, XLogP of -0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethoxy)ethyl]-2-(3-aminoprop-1-ynyl)-5-fluorobenzamide is sourced from PubChem (CID 106240734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).