4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide

C16H21FN2O2 — CID 81044725

IUPAC4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide
SMILESCC(C)OCCN(C)C(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C16H21FN2O2/c1-12(2)21-10-9-19(3)16(20)14-7-6-13(5-4-8-18)11-15(14)17/h6-7,11-12H,8-10,18H2,1-3H3
InChIKeyKPFONBHJQXSQRE-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.63
Rot. Bonds5

About 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide

4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide (PubChem CID 81044725) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide
PubChem CID81044725
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide
SMILESCC(C)OCCN(C)C(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C16H21FN2O2/c1-12(2)21-10-9-19(3)16(20)14-7-6-13(5-4-8-18)11-15(14)17/h6-7,11-12H,8-10,18H2,1-3H3
InChIKeyKPFONBHJQXSQRE-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

4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide
CID 60821854
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide
CID 60822103
4-(3-aminoprop-1-ynyl)-N-butyl-N-ethyl-2-fluorobenzamide
CID 60821117
5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-propan-2-yloxyethyl)thiophene-2-carboxamide
CID 81062272
2,3-difluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide
CID 80710110
3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 81061798
5-(3-aminoprop-1-ynyl)-N,2-dimethyl-N-(2-methylbutyl)benzamide
CID 65311356
4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 60820857
5-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 115986909
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428101
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-propan-2-yloxyethyl)benzamide
CID 81112599
5-amino-2,3-dichloro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide
CID 107185588

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide (CID 81044725) is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide is CC(C)OCCN(C)C(=O)c1ccc(C#CCN)cc1F.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide?
The InChIKey is KPFONBHJQXSQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-12(2)21-10-9-19(3)16(20)14-7-6-13(5-4-8-18)11-15(14)17/h6-7,11-12H,8-10,18H2,1-3H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide?
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide 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 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide is sourced from PubChem (CID 81044725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).