N-benzyl-4-(3-chloro-N-prop-2-enoylanilino)oxane-4-carboxamide

C22H23ClN2O3 — CID 166630393

IUPACN-benzyl-4-(3-chloro-N-prop-2-enoylanilino)oxane-4-carboxamide
SMILESC=CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C22H23ClN2O3/c1-2-20(26)25(19-10-6-9-18(23)15-19)22(11-13-28-14-12-22)21(27)24-16-17-7-4-3-5-8-17/h2-10,15H,1,11-14,16H2,(H,24,27)
InChIKeyMSUZGFZDIFDMCF-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.72
Rot. Bonds6

About N-benzyl-4-(3-chloro-N-prop-2-enoylanilino)oxane-4-carboxamide

N-benzyl-4-(3-chloro-N-prop-2-enoylanilino)oxane-4-carboxamide (PubChem CID 166630393) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-benzyl-4-(3-chloro-N-prop-2-enoylanilino)oxane-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(3-chloro-N-prop-2-enoylanilino)oxane-4-carboxamide
PubChem CID166630393
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC NameN-benzyl-4-(3-chloro-N-prop-2-enoylanilino)oxane-4-carboxamide
SMILESC=CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C22H23ClN2O3/c1-2-20(26)25(19-10-6-9-18(23)15-19)22(11-13-28-14-12-22)21(27)24-16-17-7-4-3-5-8-17/h2-10,15H,1,11-14,16H2,(H,24,27)
InChIKeyMSUZGFZDIFDMCF-UHFFFAOYSA-N
XLogP3.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3-chloro-N-prop-2-enoylanilino)oxane-4-carboxamide?
The IUPAC name of N-benzyl-4-(3-chloro-N-prop-2-enoylanilino)oxane-4-carboxamide (CID 166630393) is N-benzyl-4-(3-chloro-N-prop-2-enoylanilino)oxane-4-carboxamide.
What is the SMILES notation for N-benzyl-4-(3-chloro-N-prop-2-enoylanilino)oxane-4-carboxamide?
The canonical SMILES for N-benzyl-4-(3-chloro-N-prop-2-enoylanilino)oxane-4-carboxamide is C=CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCc2ccccc2)CCOCC1.
What is the InChIKey of N-benzyl-4-(3-chloro-N-prop-2-enoylanilino)oxane-4-carboxamide?
The InChIKey is MSUZGFZDIFDMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-2-20(26)25(19-10-6-9-18(23)15-19)22(11-13-28-14-12-22)21(27)24-16-17-7-4-3-5-8-17/h2-10,15H,1,11-14,16H2,(H,24,27).
What are the key properties of N-benzyl-4-(3-chloro-N-prop-2-enoylanilino)oxane-4-carboxamide?
N-benzyl-4-(3-chloro-N-prop-2-enoylanilino)oxane-4-carboxamide has a molecular weight of 398.89 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3-chloro-N-prop-2-enoylanilino)oxane-4-carboxamide is sourced from PubChem (CID 166630393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).