N-(1-cyclopropylethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide

C16H19NO2 — CID 60815312

IUPACN-(1-cyclopropylethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
SMILESCC(C1CC1)N(C)C(=O)c1ccccc1C#CCO
InChIInChI=1S/C16H19NO2/c1-12(13-9-10-13)17(2)16(19)15-8-4-3-6-14(15)7-5-11-18/h3-4,6,8,12-13,18H,9-11H2,1-2H3
InChIKeyJDMSDIAKKQGBKM-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.90
Rot. Bonds3

About N-(1-cyclopropylethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide

N-(1-cyclopropylethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide (PubChem CID 60815312) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is N-(1-cyclopropylethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-(1-cyclopropylethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
PubChem CID60815312
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC NameN-(1-cyclopropylethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
SMILESCC(C1CC1)N(C)C(=O)c1ccccc1C#CCO
InChIInChI=1S/C16H19NO2/c1-12(13-9-10-13)17(2)16(19)15-8-4-3-6-14(15)7-5-11-18/h3-4,6,8,12-13,18H,9-11H2,1-2H3
InChIKeyJDMSDIAKKQGBKM-UHFFFAOYSA-N
XLogP1.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide?
The IUPAC name of N-(1-cyclopropylethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide (CID 60815312) is N-(1-cyclopropylethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide.
What is the SMILES notation for N-(1-cyclopropylethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide?
The canonical SMILES for N-(1-cyclopropylethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide is CC(C1CC1)N(C)C(=O)c1ccccc1C#CCO.
What is the InChIKey of N-(1-cyclopropylethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide?
The InChIKey is JDMSDIAKKQGBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-12(13-9-10-13)17(2)16(19)15-8-4-3-6-14(15)7-5-11-18/h3-4,6,8,12-13,18H,9-11H2,1-2H3.
What are the key properties of N-(1-cyclopropylethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide?
N-(1-cyclopropylethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide has a molecular weight of 257.33 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide is sourced from PubChem (CID 60815312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).