3-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-4-methylbenzamide

C15H19NO3 — CID 81476031

IUPAC3-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-4-methylbenzamide
SMILESCOCC(C)NC(=O)c1ccc(C)c(C#CCO)c1
InChIInChI=1S/C15H19NO3/c1-11-6-7-14(9-13(11)5-4-8-17)15(18)16-12(2)10-19-3/h6-7,9,12,17H,8,10H2,1-3H3,(H,16,18)
InChIKeyLUCWROSHAVKVKC-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.10
Rot. Bonds4

About 3-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-4-methylbenzamide

3-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-4-methylbenzamide (PubChem CID 81476031) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-4-methylbenzamide
PubChem CID81476031
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-4-methylbenzamide
SMILESCOCC(C)NC(=O)c1ccc(C)c(C#CCO)c1
InChIInChI=1S/C15H19NO3/c1-11-6-7-14(9-13(11)5-4-8-17)15(18)16-12(2)10-19-3/h6-7,9,12,17H,8,10H2,1-3H3,(H,16,18)
InChIKeyLUCWROSHAVKVKC-UHFFFAOYSA-N
XLogP1.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.10
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

N-[(2R)-1-methoxypropan-2-yl]-3,4-dimethylbenzamide
CID 5390617
1-N,4-N-bis[(2R)-1-methoxypropan-2-yl]benzene-1,4-dicarboxamide
CID 25476067
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)benzamide
CID 54922036
3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-thiophen-3-ylethyl)benzamide
CID 81459214
4-methoxy-N-(1-methoxypropan-2-yl)-3-methylbenzamide
CID 18892567
3-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
CID 104764865
3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 81459602
3-(methanesulfonamido)-N-[(2R)-1-methoxypropan-2-yl]-4-methylbenzamide
CID 41448762
ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate
CID 81458920
4-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)benzamide
CID 60821559
3-(3-aminoprop-1-ynyl)-N-(3,3-dimethylbutan-2-yl)-4-methylbenzamide
CID 104829639
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
CID 106098173

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-4-methylbenzamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-4-methylbenzamide (CID 81476031) is 3-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-4-methylbenzamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-4-methylbenzamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-4-methylbenzamide is COCC(C)NC(=O)c1ccc(C)c(C#CCO)c1.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-4-methylbenzamide?
The InChIKey is LUCWROSHAVKVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-6-7-14(9-13(11)5-4-8-17)15(18)16-12(2)10-19-3/h6-7,9,12,17H,8,10H2,1-3H3,(H,16,18).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-4-methylbenzamide?
3-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-4-methylbenzamide has a molecular weight of 261.32 g/mol, XLogP of 1.10, 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-(1-methoxypropan-2-yl)-4-methylbenzamide is sourced from PubChem (CID 81476031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).