N-benzyl-3-(3-chloro-N-prop-2-ynoylanilino)oxane-3-carboxamide

C22H21ClN2O3 — CID 166632297

IUPACN-benzyl-3-(3-chloro-N-prop-2-ynoylanilino)oxane-3-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCc2ccccc2)CCCOC1
InChIInChI=1S/C22H21ClN2O3/c1-2-20(26)25(19-11-6-10-18(23)14-19)22(12-7-13-28-16-22)21(27)24-15-17-8-4-3-5-9-17/h1,3-6,8-11,14H,7,12-13,15-16H2,(H,24,27)
InChIKeyABHPEFOFFOGJFR-UHFFFAOYSA-N
MW396.87 g/mol
LogP3.17
Rot. Bonds5

About N-benzyl-3-(3-chloro-N-prop-2-ynoylanilino)oxane-3-carboxamide

N-benzyl-3-(3-chloro-N-prop-2-ynoylanilino)oxane-3-carboxamide (PubChem CID 166632297) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is N-benzyl-3-(3-chloro-N-prop-2-ynoylanilino)oxane-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-(3-chloro-N-prop-2-ynoylanilino)oxane-3-carboxamide
PubChem CID166632297
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC NameN-benzyl-3-(3-chloro-N-prop-2-ynoylanilino)oxane-3-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCc2ccccc2)CCCOC1
InChIInChI=1S/C22H21ClN2O3/c1-2-20(26)25(19-11-6-10-18(23)14-19)22(12-7-13-28-16-22)21(27)24-15-17-8-4-3-5-9-17/h1,3-6,8-11,14H,7,12-13,15-16H2,(H,24,27)
InChIKeyABHPEFOFFOGJFR-UHFFFAOYSA-N
XLogP3.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(3-chloro-N-prop-2-ynoylanilino)oxane-3-carboxamide?
The IUPAC name of N-benzyl-3-(3-chloro-N-prop-2-ynoylanilino)oxane-3-carboxamide (CID 166632297) is N-benzyl-3-(3-chloro-N-prop-2-ynoylanilino)oxane-3-carboxamide.
What is the SMILES notation for N-benzyl-3-(3-chloro-N-prop-2-ynoylanilino)oxane-3-carboxamide?
The canonical SMILES for N-benzyl-3-(3-chloro-N-prop-2-ynoylanilino)oxane-3-carboxamide is C#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCc2ccccc2)CCCOC1.
What is the InChIKey of N-benzyl-3-(3-chloro-N-prop-2-ynoylanilino)oxane-3-carboxamide?
The InChIKey is ABHPEFOFFOGJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-2-20(26)25(19-11-6-10-18(23)14-19)22(12-7-13-28-16-22)21(27)24-15-17-8-4-3-5-9-17/h1,3-6,8-11,14H,7,12-13,15-16H2,(H,24,27).
What are the key properties of N-benzyl-3-(3-chloro-N-prop-2-ynoylanilino)oxane-3-carboxamide?
N-benzyl-3-(3-chloro-N-prop-2-ynoylanilino)oxane-3-carboxamide has a molecular weight of 396.87 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(3-chloro-N-prop-2-ynoylanilino)oxane-3-carboxamide is sourced from PubChem (CID 166632297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).