N-(1-cyanopropan-2-yl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide

C15H16N2O2 — CID 55175905

IUPACN-(1-cyanopropan-2-yl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
SMILESCC(CC#N)N(C)C(=O)c1ccccc1C#CCO
InChIInChI=1S/C15H16N2O2/c1-12(9-10-16)17(2)15(19)14-8-4-3-6-13(14)7-5-11-18/h3-4,6,8,12,18H,9,11H2,1-2H3
InChIKeyBPOJPNPHKYLLHB-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.40
Rot. Bonds3

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

N-(1-cyanopropan-2-yl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide (PubChem CID 55175905) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
PubChem CID55175905
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC NameN-(1-cyanopropan-2-yl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
SMILESCC(CC#N)N(C)C(=O)c1ccccc1C#CCO
InChIInChI=1S/C15H16N2O2/c1-12(9-10-16)17(2)15(19)14-8-4-3-6-13(14)7-5-11-18/h3-4,6,8,12,18H,9,11H2,1-2H3
InChIKeyBPOJPNPHKYLLHB-UHFFFAOYSA-N
XLogP1.40
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyanopropan-2-yl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide (CID 55175905) is N-(1-cyanopropan-2-yl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide is CC(CC#N)N(C)C(=O)c1ccccc1C#CCO.
What is the InChIKey of N-(1-cyanopropan-2-yl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide?
The InChIKey is BPOJPNPHKYLLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-12(9-10-16)17(2)15(19)14-8-4-3-6-13(14)7-5-11-18/h3-4,6,8,12,18H,9,11H2,1-2H3.
What are the key properties of N-(1-cyanopropan-2-yl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide?
N-(1-cyanopropan-2-yl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide has a molecular weight of 256.30 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide is sourced from PubChem (CID 55175905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).