N-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide

C24H23Cl2N3O4 — CID 166627161

IUPACN-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)NCc2ccccc2Cl)CCOCC1
InChIInChI=1S/C24H23Cl2N3O4/c1-2-22(31)29(19-8-5-7-18(25)14-19)24(10-12-33-13-11-24)23(32)28-16-21(30)27-15-17-6-3-4-9-20(17)26/h1,3-9,14H,10-13,15-16H2,(H,27,30)(H,28,32)
InChIKeyYTFYONIZLROFKK-UHFFFAOYSA-N
MW488.37 g/mol
LogP2.94
Rot. Bonds7

About N-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide

N-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide (PubChem CID 166627161) has the molecular formula C24H23Cl2N3O4 and a molecular weight of 488.37 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
PubChem CID166627161
Molecular FormulaC24H23Cl2N3O4
Molecular Weight488.37 g/mol
Exact Mass487.11
IUPAC NameN-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)NCc2ccccc2Cl)CCOCC1
InChIInChI=1S/C24H23Cl2N3O4/c1-2-22(31)29(19-8-5-7-18(25)14-19)24(10-12-33-13-11-24)23(32)28-16-21(30)27-15-17-6-3-4-9-20(17)26/h1,3-9,14H,10-13,15-16H2,(H,27,30)(H,28,32)
InChIKeyYTFYONIZLROFKK-UHFFFAOYSA-N
XLogP2.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 52.94
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-[(2-chlorophenyl)methylamino]-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide (CID 166627161) is N-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methylamino]-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)NCc2ccccc2Cl)CCOCC1.
What is the InChIKey of N-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The InChIKey is YTFYONIZLROFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O4/c1-2-22(31)29(19-8-5-7-18(25)14-19)24(10-12-33-13-11-24)23(32)28-16-21(30)27-15-17-6-3-4-9-20(17)26/h1,3-9,14H,10-13,15-16H2,(H,27,30)(H,28,32).
What are the key properties of N-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
N-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide has a molecular weight of 488.37 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide is sourced from PubChem (CID 166627161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).