N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide

C17H24N2O2 — CID 81111247

IUPACN-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
SMILESCc1ccc(C#CCO)c(C(=O)N(C)CCCN(C)C)c1
InChIInChI=1S/C17H24N2O2/c1-14-8-9-15(7-5-12-20)16(13-14)17(21)19(4)11-6-10-18(2)3/h8-9,13,20H,6,10-12H2,1-4H3
InChIKeyWOZFKRNVNNXGGC-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.36
Rot. Bonds5

About N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide

N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide (PubChem CID 81111247) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
PubChem CID81111247
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC NameN-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
SMILESCc1ccc(C#CCO)c(C(=O)N(C)CCCN(C)C)c1
InChIInChI=1S/C17H24N2O2/c1-14-8-9-15(7-5-12-20)16(13-14)17(21)19(4)11-6-10-18(2)3/h8-9,13,20H,6,10-12H2,1-4H3
InChIKeyWOZFKRNVNNXGGC-UHFFFAOYSA-N
XLogP1.36
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.36
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-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide (CID 81111247) is N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide is Cc1ccc(C#CCO)c(C(=O)N(C)CCCN(C)C)c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide?
The InChIKey is WOZFKRNVNNXGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-14-8-9-15(7-5-12-20)16(13-14)17(21)19(4)11-6-10-18(2)3/h8-9,13,20H,6,10-12H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide?
N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide has a molecular weight of 288.39 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide is sourced from PubChem (CID 81111247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).