3-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide

C16H21NO3 — CID 104764865

IUPAC3-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
SMILESCOC(C)(C)CNC(=O)c1ccc(C)c(C#CCO)c1
InChIInChI=1S/C16H21NO3/c1-12-7-8-14(10-13(12)6-5-9-18)15(19)17-11-16(2,3)20-4/h7-8,10,18H,9,11H2,1-4H3,(H,17,19)
InChIKeyNLTNXGKAXZQNRJ-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.49
Rot. Bonds4

About 3-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide

3-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide (PubChem CID 104764865) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
PubChem CID104764865
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
SMILESCOC(C)(C)CNC(=O)c1ccc(C)c(C#CCO)c1
InChIInChI=1S/C16H21NO3/c1-12-7-8-14(10-13(12)6-5-9-18)15(19)17-11-16(2,3)20-4/h7-8,10,18H,9,11H2,1-4H3,(H,17,19)
InChIKeyNLTNXGKAXZQNRJ-UHFFFAOYSA-N
XLogP1.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.49
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-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide
CID 104764860
ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate
CID 81458920
2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
CID 104764878
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
CID 106098173
3-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-4-methylbenzamide
CID 81476031
ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate
CID 81475690
N-[2-(furan-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
CID 81460232
3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 81460917
3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzamide
CID 81460826
N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide
CID 81476925
3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 81460687
3-amino-4-chloro-N-(2-methoxy-2-methylpropyl)benzamide
CID 104758273

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide (CID 104764865) is 3-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide is COC(C)(C)CNC(=O)c1ccc(C)c(C#CCO)c1.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide?
The InChIKey is NLTNXGKAXZQNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12-7-8-14(10-13(12)6-5-9-18)15(19)17-11-16(2,3)20-4/h7-8,10,18H,9,11H2,1-4H3,(H,17,19).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide?
3-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide has a molecular weight of 275.35 g/mol, XLogP of 1.49, 4 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)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide is sourced from PubChem (CID 104764865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).