3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide

C17H18N2OS — CID 81459366

IUPAC3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide
SMILESCc1ccc(C(=O)NCCc2cccs2)cc1C#CCN
InChIInChI=1S/C17H18N2OS/c1-13-6-7-15(12-14(13)4-2-9-18)17(20)19-10-8-16-5-3-11-21-16/h3,5-7,11-12H,8-10,18H2,1H3,(H,19,20)
InChIKeyDQWTTZUBDQTDJD-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.34
Rot. Bonds4

About 3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide

3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide (PubChem CID 81459366) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide
PubChem CID81459366
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide
SMILESCc1ccc(C(=O)NCCc2cccs2)cc1C#CCN
InChIInChI=1S/C17H18N2OS/c1-13-6-7-15(12-14(13)4-2-9-18)17(20)19-10-8-16-5-3-11-21-16/h3,5-7,11-12H,8-10,18H2,1H3,(H,19,20)
InChIKeyDQWTTZUBDQTDJD-UHFFFAOYSA-N
XLogP2.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide
CID 81475687
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 81460881
3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide
CID 81458811
ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate
CID 81475690
3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide
CID 81475974
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 81459933
3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylbutyl)-4-methylbenzamide
CID 81475696
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432498
3-(3-aminoprop-1-ynyl)-4-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106383203
3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406870
3-(3-aminoprop-1-ynyl)-N,N-diethyl-4-methylbenzamide
CID 81476301
4-sulfanyl-N-(2-thiophen-2-ylethyl)benzamide
CID 107021162

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide (CID 81459366) is 3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide is Cc1ccc(C(=O)NCCc2cccs2)cc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide?
The InChIKey is DQWTTZUBDQTDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-13-6-7-15(12-14(13)4-2-9-18)17(20)19-10-8-16-5-3-11-21-16/h3,5-7,11-12H,8-10,18H2,1H3,(H,19,20).
What are the key properties of 3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide?
3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide has a molecular weight of 298.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide is sourced from PubChem (CID 81459366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).