2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide

C16H21FN2O2 — CID 82937414

IUPAC2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
SMILESCOCCN(C(=O)c1cc(F)ccc1C#CCN)C(C)C
InChIInChI=1S/C16H21FN2O2/c1-12(2)19(9-10-21-3)16(20)15-11-14(17)7-6-13(15)5-4-8-18/h6-7,11-12H,8-10,18H2,1-3H3
InChIKeyAXYZMZXOVMZSAT-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.63
Rot. Bonds5

About 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide

2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide (PubChem CID 82937414) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
PubChem CID82937414
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
SMILESCOCCN(C(=O)c1cc(F)ccc1C#CCN)C(C)C
InChIInChI=1S/C16H21FN2O2/c1-12(2)19(9-10-21-3)16(20)15-11-14(17)7-6-13(15)5-4-8-18/h6-7,11-12H,8-10,18H2,1-3H3
InChIKeyAXYZMZXOVMZSAT-UHFFFAOYSA-N
XLogP1.63
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428101
2-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 82960765
2-amino-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 82949201
2-amino-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 82950859
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(1-methoxypropan-2-yl)benzamide
CID 54922265
5-fluoro-N-(2-methoxyethyl)-N-propan-2-yl-2-sulfamoylbenzamide
CID 82939321
2-bromo-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 82951741
5-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylthiophene-3-carboxamide
CID 82960300
2-(3-aminoprop-1-ynyl)-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide
CID 61234146
N-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide
CID 61447353
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 61425947
2-(3-aminoprop-1-ynyl)-5-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide
CID 81112737

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide (CID 82937414) is 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide is COCCN(C(=O)c1cc(F)ccc1C#CCN)C(C)C.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide?
The InChIKey is AXYZMZXOVMZSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-12(2)19(9-10-21-3)16(20)15-11-14(17)7-6-13(15)5-4-8-18/h6-7,11-12H,8-10,18H2,1-3H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide?
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide has a molecular weight of 292.35 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 82937414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).