N-butyl-2-(2-ethynyl-4,5-dimethoxyphenyl)acetamide

C16H21NO3 — CID 53343006

IUPACN-butyl-2-(2-ethynyl-4,5-dimethoxyphenyl)acetamide
SMILESC#Cc1cc(OC)c(OC)cc1CC(=O)NCCCC
InChIInChI=1S/C16H21NO3/c1-5-7-8-17-16(18)11-13-10-15(20-4)14(19-3)9-12(13)6-2/h2,9-10H,5,7-8,11H2,1,3-4H3,(H,17,18)
InChIKeyVAYNGIJSMSJLTI-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.14
Rot. Bonds7

About N-butyl-2-(2-ethynyl-4,5-dimethoxyphenyl)acetamide

N-butyl-2-(2-ethynyl-4,5-dimethoxyphenyl)acetamide (PubChem CID 53343006) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-butyl-2-(2-ethynyl-4,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(2-ethynyl-4,5-dimethoxyphenyl)acetamide
PubChem CID53343006
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC NameN-butyl-2-(2-ethynyl-4,5-dimethoxyphenyl)acetamide
SMILESC#Cc1cc(OC)c(OC)cc1CC(=O)NCCCC
InChIInChI=1S/C16H21NO3/c1-5-7-8-17-16(18)11-13-10-15(20-4)14(19-3)9-12(13)6-2/h2,9-10H,5,7-8,11H2,1,3-4H3,(H,17,18)
InChIKeyVAYNGIJSMSJLTI-UHFFFAOYSA-N
XLogP2.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(2,5-dichloro-4-methoxyphenyl)acetamide
CID 110769539
3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide
CID 2071413
N-butyl-2-[2-[2-(butylamino)-2-oxoethyl]-4,5-dimethoxyphenyl]-6,7-dimethoxy-4-methylnaphthalene-1-carboxamide
CID 53343603
N-heptyl-2-(2-methoxyphenyl)acetamide
CID 3375995
N-butyl-4,5-dimethoxy-2-methylbenzamide
CID 110763563
2-(5-acetyl-2-methoxyphenyl)-N-pentylacetamide
CID 78791662
N-butyl-2-(4,5,6-trimethoxy-1H-indol-3-yl)acetamide
CID 113211220
5-[2-(butylamino)-2-oxoethyl]-2-methoxybenzenesulfonyl chloride
CID 65367934
1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109051107
N-(2-aminoethyl)-2-(4,5-dimethoxy-2-methylphenyl)acetamide
CID 98016358
N-hexyl-2,4,5-trimethoxybenzamide
CID 32646107
N-dodecyl-2-[4-[2-(dodecylamino)-2-oxoethyl]-2,5-dihydroxyphenyl]acetamide
CID 15131759

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(2-ethynyl-4,5-dimethoxyphenyl)acetamide?
The IUPAC name of N-butyl-2-(2-ethynyl-4,5-dimethoxyphenyl)acetamide (CID 53343006) is N-butyl-2-(2-ethynyl-4,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-butyl-2-(2-ethynyl-4,5-dimethoxyphenyl)acetamide?
The canonical SMILES for N-butyl-2-(2-ethynyl-4,5-dimethoxyphenyl)acetamide is C#Cc1cc(OC)c(OC)cc1CC(=O)NCCCC.
What is the InChIKey of N-butyl-2-(2-ethynyl-4,5-dimethoxyphenyl)acetamide?
The InChIKey is VAYNGIJSMSJLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-7-8-17-16(18)11-13-10-15(20-4)14(19-3)9-12(13)6-2/h2,9-10H,5,7-8,11H2,1,3-4H3,(H,17,18).
What are the key properties of N-butyl-2-(2-ethynyl-4,5-dimethoxyphenyl)acetamide?
N-butyl-2-(2-ethynyl-4,5-dimethoxyphenyl)acetamide has a molecular weight of 275.35 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(2-ethynyl-4,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 53343006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).