N-benzyl-4-(2,3-dichloro-N-prop-2-ynoylanilino)oxane-4-carboxamide

C22H20Cl2N2O3 — CID 166627173

IUPACN-benzyl-4-(2,3-dichloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1Cl)C1(C(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C22H20Cl2N2O3/c1-2-19(27)26(18-10-6-9-17(23)20(18)24)22(11-13-29-14-12-22)21(28)25-15-16-7-4-3-5-8-16/h1,3-10H,11-15H2,(H,25,28)
InChIKeyOVYFDYKLIDFSMX-UHFFFAOYSA-N
MW431.32 g/mol
LogP3.83
Rot. Bonds5

About N-benzyl-4-(2,3-dichloro-N-prop-2-ynoylanilino)oxane-4-carboxamide

N-benzyl-4-(2,3-dichloro-N-prop-2-ynoylanilino)oxane-4-carboxamide (PubChem CID 166627173) has the molecular formula C22H20Cl2N2O3 and a molecular weight of 431.32 g/mol. Its IUPAC name is N-benzyl-4-(2,3-dichloro-N-prop-2-ynoylanilino)oxane-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(2,3-dichloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
PubChem CID166627173
Molecular FormulaC22H20Cl2N2O3
Molecular Weight431.32 g/mol
Exact Mass430.09
IUPAC NameN-benzyl-4-(2,3-dichloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1Cl)C1(C(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C22H20Cl2N2O3/c1-2-19(27)26(18-10-6-9-17(23)20(18)24)22(11-13-29-14-12-22)21(28)25-15-16-7-4-3-5-8-16/h1,3-10H,11-15H2,(H,25,28)
InChIKeyOVYFDYKLIDFSMX-UHFFFAOYSA-N
XLogP3.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-4-(2,3-dichloro-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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2,3-dichloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The IUPAC name of N-benzyl-4-(2,3-dichloro-N-prop-2-ynoylanilino)oxane-4-carboxamide (CID 166627173) is N-benzyl-4-(2,3-dichloro-N-prop-2-ynoylanilino)oxane-4-carboxamide.
What is the SMILES notation for N-benzyl-4-(2,3-dichloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The canonical SMILES for N-benzyl-4-(2,3-dichloro-N-prop-2-ynoylanilino)oxane-4-carboxamide is C#CC(=O)N(c1cccc(Cl)c1Cl)C1(C(=O)NCc2ccccc2)CCOCC1.
What is the InChIKey of N-benzyl-4-(2,3-dichloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The InChIKey is OVYFDYKLIDFSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3/c1-2-19(27)26(18-10-6-9-17(23)20(18)24)22(11-13-29-14-12-22)21(28)25-15-16-7-4-3-5-8-16/h1,3-10H,11-15H2,(H,25,28).
What are the key properties of N-benzyl-4-(2,3-dichloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
N-benzyl-4-(2,3-dichloro-N-prop-2-ynoylanilino)oxane-4-carboxamide has a molecular weight of 431.32 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2,3-dichloro-N-prop-2-ynoylanilino)oxane-4-carboxamide is sourced from PubChem (CID 166627173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).