N-[[4-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-2-(1,4-dioxan-2-yl)acetamide

C20H25NO3 — CID 176847024

IUPACN-[[4-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-2-(1,4-dioxan-2-yl)acetamide
SMILESCCc1cc(C#CC2CC2)ccc1CNC(=O)CC1COCCO1
InChIInChI=1S/C20H25NO3/c1-2-17-11-16(6-5-15-3-4-15)7-8-18(17)13-21-20(22)12-19-14-23-9-10-24-19/h7-8,11,15,19H,2-4,9-10,12-14H2,1H3,(H,21,22)
InChIKeyINHMWJQJPHCRBJ-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.43
Rot. Bonds5

About N-[[4-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-2-(1,4-dioxan-2-yl)acetamide

N-[[4-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-2-(1,4-dioxan-2-yl)acetamide (PubChem CID 176847024) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is N-[[4-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-2-(1,4-dioxan-2-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-2-(1,4-dioxan-2-yl)acetamide
PubChem CID176847024
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC NameN-[[4-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-2-(1,4-dioxan-2-yl)acetamide
SMILESCCc1cc(C#CC2CC2)ccc1CNC(=O)CC1COCCO1
InChIInChI=1S/C20H25NO3/c1-2-17-11-16(6-5-15-3-4-15)7-8-18(17)13-21-20(22)12-19-14-23-9-10-24-19/h7-8,11,15,19H,2-4,9-10,12-14H2,1H3,(H,21,22)
InChIKeyINHMWJQJPHCRBJ-UHFFFAOYSA-N
XLogP2.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.43
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

1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
CID 167175823
2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-ethylpyridine
CID 167420574
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide
CID 81288528
3-(2-cyclopropylethynyl)benzenecarboximidamide;1,4-dioxan-2-ylmethanamine
CID 164858543
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine
CID 164856413
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one
CID 164856021
2-chloro-N-[[4-(2-cyclopropylethynyl)phenyl]methyl]acetamide
CID 166410705
1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
CID 164856136
4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole
CID 164857290
2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine
CID 164856238
1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
CID 164856471
N-tert-butyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)acetamide
CID 155141144

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-2-(1,4-dioxan-2-yl)acetamide?
The IUPAC name of N-[[4-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-2-(1,4-dioxan-2-yl)acetamide (CID 176847024) is N-[[4-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-2-(1,4-dioxan-2-yl)acetamide.
What is the SMILES notation for N-[[4-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-2-(1,4-dioxan-2-yl)acetamide?
The canonical SMILES for N-[[4-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-2-(1,4-dioxan-2-yl)acetamide is CCc1cc(C#CC2CC2)ccc1CNC(=O)CC1COCCO1.
What is the InChIKey of N-[[4-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-2-(1,4-dioxan-2-yl)acetamide?
The InChIKey is INHMWJQJPHCRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-2-17-11-16(6-5-15-3-4-15)7-8-18(17)13-21-20(22)12-19-14-23-9-10-24-19/h7-8,11,15,19H,2-4,9-10,12-14H2,1H3,(H,21,22).
What are the key properties of N-[[4-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-2-(1,4-dioxan-2-yl)acetamide?
N-[[4-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-2-(1,4-dioxan-2-yl)acetamide has a molecular weight of 327.42 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-2-(1,4-dioxan-2-yl)acetamide is sourced from PubChem (CID 176847024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).