2-[4-[(but-2-ynylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide

C14H17ClN2O3 — CID 115866328

IUPAC2-[4-[(but-2-ynylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide
SMILESCC#CCNCc1cc(Cl)c(OCC(N)=O)c(OC)c1
InChIInChI=1S/C14H17ClN2O3/c1-3-4-5-17-8-10-6-11(15)14(12(7-10)19-2)20-9-13(16)18/h6-7,17H,5,8-9H2,1-2H3,(H2,16,18)
InChIKeyDAPHRSXBWCPHAQ-UHFFFAOYSA-N
MW296.75 g/mol
LogP1.33
Rot. Bonds7

About 2-[4-[(but-2-ynylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide

2-[4-[(but-2-ynylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide (PubChem CID 115866328) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 2-[4-[(but-2-ynylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(but-2-ynylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide
PubChem CID115866328
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name2-[4-[(but-2-ynylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide
SMILESCC#CCNCc1cc(Cl)c(OCC(N)=O)c(OC)c1
InChIInChI=1S/C14H17ClN2O3/c1-3-4-5-17-8-10-6-11(15)14(12(7-10)19-2)20-9-13(16)18/h6-7,17H,5,8-9H2,1-2H3,(H2,16,18)
InChIKeyDAPHRSXBWCPHAQ-UHFFFAOYSA-N
XLogP1.33
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[(but-2-ynylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(benzylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 4721633
2-[2-chloro-6-methoxy-4-[[(1-methylcyclopropyl)methylamino]methyl]phenoxy]acetamide
CID 103724240
2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylamino]-N-methylacetamide
CID 43214903
2-[2-chloro-4-[(2,2-difluoroethylamino)methyl]-6-methoxyphenoxy]acetamide
CID 115405747
2-[2-chloro-6-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]acetamide
CID 28548296
2-[2-chloro-6-methoxy-4-[(2-methoxypropylamino)methyl]phenoxy]acetamide
CID 102696899
2-[2-chloro-4-[(cyclobutylmethylamino)methyl]-6-methoxyphenoxy]acetamide
CID 43298481
2-[2-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]acetamide
CID 4716345
2-[2-chloro-4-[[3-(dimethylamino)propylamino]methyl]-6-methoxyphenoxy]acetamide;dihydrochloride
CID 17293104
2-[2-chloro-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]acetamide
CID 4720907
2-[2-chloro-6-methoxy-4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenoxy]acetamide
CID 119122825
2-[2-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenoxy]acetamide
CID 834045

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(but-2-ynylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[(but-2-ynylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide (CID 115866328) is 2-[4-[(but-2-ynylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[(but-2-ynylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[(but-2-ynylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide is CC#CCNCc1cc(Cl)c(OCC(N)=O)c(OC)c1.
What is the InChIKey of 2-[4-[(but-2-ynylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide?
The InChIKey is DAPHRSXBWCPHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-3-4-5-17-8-10-6-11(15)14(12(7-10)19-2)20-9-13(16)18/h6-7,17H,5,8-9H2,1-2H3,(H2,16,18).
What are the key properties of 2-[4-[(but-2-ynylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide?
2-[4-[(but-2-ynylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide has a molecular weight of 296.75 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(but-2-ynylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide is sourced from PubChem (CID 115866328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).