N-[4-(2-methoxyphenoxy)but-2-ynyl]-3,3-dimethylbutanamide

C17H23NO3 — CID 90575523

IUPACN-[4-(2-methoxyphenoxy)but-2-ynyl]-3,3-dimethylbutanamide
SMILESCOc1ccccc1OCC#CCNC(=O)CC(C)(C)C
InChIInChI=1S/C17H23NO3/c1-17(2,3)13-16(19)18-11-7-8-12-21-15-10-6-5-9-14(15)20-4/h5-6,9-10H,11-13H2,1-4H3,(H,18,19)
InChIKeyKOBKDQFVVJZDGH-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.63
Rot. Bonds5

About N-[4-(2-methoxyphenoxy)but-2-ynyl]-3,3-dimethylbutanamide

N-[4-(2-methoxyphenoxy)but-2-ynyl]-3,3-dimethylbutanamide (PubChem CID 90575523) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[4-(2-methoxyphenoxy)but-2-ynyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-(2-methoxyphenoxy)but-2-ynyl]-3,3-dimethylbutanamide
PubChem CID90575523
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC NameN-[4-(2-methoxyphenoxy)but-2-ynyl]-3,3-dimethylbutanamide
SMILESCOc1ccccc1OCC#CCNC(=O)CC(C)(C)C
InChIInChI=1S/C17H23NO3/c1-17(2,3)13-16(19)18-11-7-8-12-21-15-10-6-5-9-14(15)20-4/h5-6,9-10H,11-13H2,1-4H3,(H,18,19)
InChIKeyKOBKDQFVVJZDGH-UHFFFAOYSA-N
XLogP2.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.63
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

N-[4-(2-methoxyphenoxy)but-2-ynyl]pentanamide
CID 90575522
N-[4-(2-methoxyphenoxy)but-2-ynyl]pent-4-enamide
CID 71802876
2-(4-ethoxyphenoxy)-N-[4-(2-methoxyphenoxy)but-2-ynyl]acetamide
CID 90575591
2-(4-fluorophenoxy)-N-[4-(2-methoxyphenoxy)but-2-ynyl]acetamide
CID 71802909
2-cyclohexyl-N-[4-(2-methoxyphenoxy)but-2-ynyl]acetamide
CID 90575527
N-[4-(2-methoxyphenoxy)but-2-ynyl]but-2-enamide
CID 91939404
N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 90575655
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea
CID 90575695
2-(2-methoxyphenoxy)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]acetamide
CID 90579328
2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide
CID 71803254
5-bromo-N-[4-(2-methoxyphenoxy)but-2-ynyl]furan-2-carboxamide
CID 71802916
N-[4-(2-methoxyphenoxy)but-2-ynyl]ethanesulfonamide
CID 90575710

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyphenoxy)but-2-ynyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-(2-methoxyphenoxy)but-2-ynyl]-3,3-dimethylbutanamide (CID 90575523) is N-[4-(2-methoxyphenoxy)but-2-ynyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-(2-methoxyphenoxy)but-2-ynyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-(2-methoxyphenoxy)but-2-ynyl]-3,3-dimethylbutanamide is COc1ccccc1OCC#CCNC(=O)CC(C)(C)C.
What is the InChIKey of N-[4-(2-methoxyphenoxy)but-2-ynyl]-3,3-dimethylbutanamide?
The InChIKey is KOBKDQFVVJZDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2,3)13-16(19)18-11-7-8-12-21-15-10-6-5-9-14(15)20-4/h5-6,9-10H,11-13H2,1-4H3,(H,18,19).
What are the key properties of N-[4-(2-methoxyphenoxy)but-2-ynyl]-3,3-dimethylbutanamide?
N-[4-(2-methoxyphenoxy)but-2-ynyl]-3,3-dimethylbutanamide has a molecular weight of 289.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyphenoxy)but-2-ynyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 90575523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).