N-(3-ethynylphenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide

C14H18N2O2 — CID 110898647

IUPACN-(3-ethynylphenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide
SMILESC#Cc1cccc(NC(=O)CN(C)CCCO)c1
InChIInChI=1S/C14H18N2O2/c1-3-12-6-4-7-13(10-12)15-14(18)11-16(2)8-5-9-17/h1,4,6-7,10,17H,5,8-9,11H2,2H3,(H,15,18)
InChIKeyFVTZOABAJCNNIE-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.92
Rot. Bonds6

About N-(3-ethynylphenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide

N-(3-ethynylphenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide (PubChem CID 110898647) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide
PubChem CID110898647
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC NameN-(3-ethynylphenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide
SMILESC#Cc1cccc(NC(=O)CN(C)CCCO)c1
InChIInChI=1S/C14H18N2O2/c1-3-12-6-4-7-13(10-12)15-14(18)11-16(2)8-5-9-17/h1,4,6-7,10,17H,5,8-9,11H2,2H3,(H,15,18)
InChIKeyFVTZOABAJCNNIE-UHFFFAOYSA-N
XLogP0.92
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.92
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

2-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-N,N-dimethylpropanamide
CID 78902898
N-(2,6-dichlorophenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide
CID 51225789
N-(3-ethynylphenyl)-2-[methyl(1,2,4-thiadiazol-5-yl)amino]acetamide
CID 91651089
N-(3-ethynylphenyl)-2-[[2-(2-fluorophenyl)-2-hydroxyethyl]-methylamino]acetamide
CID 110898649
N-(3-ethynylphenyl)-2-[(2-hydroxy-3-phenoxypropyl)-methylamino]acetamide
CID 110898643
N-(3-acetamidophenyl)-2-[butyl(methyl)amino]acetamide
CID 27068519
4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835518
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
6-(3-ethynylanilino)-6-oxohexanoic acid
CID 43529234
N-(2,3-dichlorophenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide
CID 114230839
1-benzyl-3-(3-ethynylphenyl)-1-(2-hydroxyethyl)urea
CID 110896764
2-[(6-ethyl-2-methylpyrimidin-4-yl)-methylamino]-N-(3-ethynylphenyl)acetamide
CID 133472822

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide (CID 110898647) is N-(3-ethynylphenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide is C#Cc1cccc(NC(=O)CN(C)CCCO)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide?
The InChIKey is FVTZOABAJCNNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-12-6-4-7-13(10-12)15-14(18)11-16(2)8-5-9-17/h1,4,6-7,10,17H,5,8-9,11H2,2H3,(H,15,18).
What are the key properties of N-(3-ethynylphenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide?
N-(3-ethynylphenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide has a molecular weight of 246.31 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide is sourced from PubChem (CID 110898647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).