N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide

C16H22N2O2 — CID 63698811

IUPACN-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide
SMILESCN(C)CCN(C)C(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C16H22N2O2/c1-17(2)10-11-18(3)16(20)15-9-6-8-14(13-15)7-4-5-12-19/h6,8-9,13,19H,5,10-12H2,1-3H3
InChIKeyMLHYFUPEBRYFBF-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.05
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide

N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide (PubChem CID 63698811) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide
PubChem CID63698811
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC NameN-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide
SMILESCN(C)CCN(C)C(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C16H22N2O2/c1-17(2)10-11-18(3)16(20)15-9-6-8-14(13-15)7-4-5-12-19/h6,8-9,13,19H,5,10-12H2,1-3H3
InChIKeyMLHYFUPEBRYFBF-UHFFFAOYSA-N
XLogP1.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107203178
N-[2-(dimethylamino)ethyl]-5-(4-hydroxybut-1-ynyl)-N-methylpyridine-3-carboxamide
CID 63698983
3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide
CID 54922026
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide
CID 81459793
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64519478
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112663392
3-bromo-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 63695423
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)benzamide
CID 60815763
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 63700705
5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide
CID 65311429
1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154096
N-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63699667

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide (CID 63698811) is N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide is CN(C)CCN(C)C(=O)c1cccc(C#CCCO)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide?
The InChIKey is MLHYFUPEBRYFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-17(2)10-11-18(3)16(20)15-9-6-8-14(13-15)7-4-5-12-19/h6,8-9,13,19H,5,10-12H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide?
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide has a molecular weight of 274.36 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide is sourced from PubChem (CID 63698811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).