4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide

C19H23ClN2O4 — CID 170769346

IUPAC4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide
SMILESC#CC(=O)N(c1ccc(OC(C)(C)C)c(Cl)c1)C1(C(N)=O)CCOCC1
InChIInChI=1S/C19H23ClN2O4/c1-5-16(23)22(19(17(21)24)8-10-25-11-9-19)13-6-7-15(14(20)12-13)26-18(2,3)4/h1,6-7,12H,8-11H2,2-4H3,(H2,21,24)
InChIKeyRKUWJVCWOAREPF-UHFFFAOYSA-N
MW378.86 g/mol
LogP2.52
Rot. Bonds4

About 4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide

4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide (PubChem CID 170769346) has the molecular formula C19H23ClN2O4 and a molecular weight of 378.86 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide
PubChem CID170769346
Molecular FormulaC19H23ClN2O4
Molecular Weight378.86 g/mol
Exact Mass378.13
IUPAC Name4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide
SMILESC#CC(=O)N(c1ccc(OC(C)(C)C)c(Cl)c1)C1(C(N)=O)CCOCC1
InChIInChI=1S/C19H23ClN2O4/c1-5-16(23)22(19(17(21)24)8-10-25-11-9-19)13-6-7-15(14(20)12-13)26-18(2,3)4/h1,6-7,12H,8-11H2,2-4H3,(H2,21,24)
InChIKeyRKUWJVCWOAREPF-UHFFFAOYSA-N
XLogP2.52
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide 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

[1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium
CID 171849146
3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid
CID 171848696
4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide
CID 170769113
(2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid
CID 171849111
4-[5-chloro-2-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-4-carboxylic acid
CID 171848811
1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid
CID 171848867
4-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid
CID 171848903
1-[3-chloro-4-(cyclopropylsulfonylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxamide
CID 170769313
1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid
CID 171848766
1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid
CID 171848827
4-[3-chloro-4-(trifluoromethoxy)anilino]oxane-4-carboxamide
CID 171848904
1-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
CID 171848797

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide?
The IUPAC name of 4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide (CID 170769346) is 4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide?
The canonical SMILES for 4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide is C#CC(=O)N(c1ccc(OC(C)(C)C)c(Cl)c1)C1(C(N)=O)CCOCC1.
What is the InChIKey of 4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide?
The InChIKey is RKUWJVCWOAREPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O4/c1-5-16(23)22(19(17(21)24)8-10-25-11-9-19)13-6-7-15(14(20)12-13)26-18(2,3)4/h1,6-7,12H,8-11H2,2-4H3,(H2,21,24).
What are the key properties of 4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide?
4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide has a molecular weight of 378.86 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide is sourced from PubChem (CID 170769346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).