N-(2-anilino-2-oxoethyl)-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide

C23H22ClN3O4 — CID 166626530

IUPACN-(2-anilino-2-oxoethyl)-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)Nc2ccccc2)CCOCC1
InChIInChI=1S/C23H22ClN3O4/c1-2-21(29)27(19-10-6-7-17(24)15-19)23(11-13-31-14-12-23)22(30)25-16-20(28)26-18-8-4-3-5-9-18/h1,3-10,15H,11-14,16H2,(H,25,30)(H,26,28)
InChIKeyNWIOMALHIDMEEC-UHFFFAOYSA-N
MW439.90 g/mol
LogP2.61
Rot. Bonds6

About N-(2-anilino-2-oxoethyl)-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide

N-(2-anilino-2-oxoethyl)-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide (PubChem CID 166626530) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is N-(2-anilino-2-oxoethyl)-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(2-anilino-2-oxoethyl)-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
PubChem CID166626530
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC NameN-(2-anilino-2-oxoethyl)-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)Nc2ccccc2)CCOCC1
InChIInChI=1S/C23H22ClN3O4/c1-2-21(29)27(19-10-6-7-17(24)15-19)23(11-13-31-14-12-23)22(30)25-16-20(28)26-18-8-4-3-5-9-18/h1,3-10,15H,11-14,16H2,(H,25,30)(H,26,28)
InChIKeyNWIOMALHIDMEEC-UHFFFAOYSA-N
XLogP2.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-anilino-2-oxoethyl)-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The IUPAC name of N-(2-anilino-2-oxoethyl)-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide (CID 166626530) is N-(2-anilino-2-oxoethyl)-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide.
What is the SMILES notation for N-(2-anilino-2-oxoethyl)-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The canonical SMILES for N-(2-anilino-2-oxoethyl)-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide is C#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)Nc2ccccc2)CCOCC1.
What is the InChIKey of N-(2-anilino-2-oxoethyl)-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The InChIKey is NWIOMALHIDMEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-2-21(29)27(19-10-6-7-17(24)15-19)23(11-13-31-14-12-23)22(30)25-16-20(28)26-18-8-4-3-5-9-18/h1,3-10,15H,11-14,16H2,(H,25,30)(H,26,28).
What are the key properties of N-(2-anilino-2-oxoethyl)-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
N-(2-anilino-2-oxoethyl)-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide has a molecular weight of 439.90 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilino-2-oxoethyl)-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide is sourced from PubChem (CID 166626530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).