3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzamide

C17H21NO3 — CID 81459602

IUPAC3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzamide
SMILESCc1ccc(C(=O)NC(C)C2CCCO2)cc1C#CCO
InChIInChI=1S/C17H21NO3/c1-12-7-8-15(11-14(12)5-3-9-19)17(20)18-13(2)16-6-4-10-21-16/h7-8,11,13,16,19H,4,6,9-10H2,1-2H3,(H,18,20)
InChIKeyPWOTZAMGFPLCPU-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.64
Rot. Bonds3

About 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzamide

3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzamide (PubChem CID 81459602) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzamide
PubChem CID81459602
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzamide
SMILESCc1ccc(C(=O)NC(C)C2CCCO2)cc1C#CCO
InChIInChI=1S/C17H21NO3/c1-12-7-8-15(11-14(12)5-3-9-19)17(20)18-13(2)16-6-4-10-21-16/h7-8,11,13,16,19H,4,6,9-10H2,1-2H3,(H,18,20)
InChIKeyPWOTZAMGFPLCPU-UHFFFAOYSA-N
XLogP1.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.64
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

4-methyl-3-nitro-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 35226421
4-methyl-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 27232652
2-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
CID 65371905
3-(3-aminoprop-1-ynyl)-N-(1-cyclopentylethyl)-4-methylbenzamide
CID 81460592
3,5-dimethyl-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]benzamide
CID 27233431
N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2H-benzotriazole-5-carboxamide
CID 35246882
N-[1-(oxolan-2-yl)ethyl]-4-propan-2-ylbenzamide
CID 6468560
3-hydroxy-4-iodo-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 104627700
4-(chloromethyl)-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 43533877
3-(4-hydroxybut-1-ynyl)-N-[1-(oxolan-2-yl)ethyl]thiophene-2-carboxamide
CID 63797263
3-chloro-4-iodo-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 103735000
3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide
CID 36978066

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzamide (CID 81459602) is 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzamide is Cc1ccc(C(=O)NC(C)C2CCCO2)cc1C#CCO.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzamide?
The InChIKey is PWOTZAMGFPLCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-7-8-15(11-14(12)5-3-9-19)17(20)18-13(2)16-6-4-10-21-16/h7-8,11,13,16,19H,4,6,9-10H2,1-2H3,(H,18,20).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzamide?
3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzamide has a molecular weight of 287.36 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzamide is sourced from PubChem (CID 81459602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).