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

C24H24ClN3O4 — CID 166633879

IUPACN-[2-(benzylamino)-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C24H24ClN3O4/c1-2-22(30)28(20-10-6-9-19(25)15-20)24(11-13-32-14-12-24)23(31)27-17-21(29)26-16-18-7-4-3-5-8-18/h1,3-10,15H,11-14,16-17H2,(H,26,29)(H,27,31)
InChIKeyFFBPZEMHQDXQAZ-UHFFFAOYSA-N
MW453.93 g/mol
LogP2.29
Rot. Bonds7

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

N-[2-(benzylamino)-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide (PubChem CID 166633879) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
PubChem CID166633879
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC NameN-[2-(benzylamino)-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C24H24ClN3O4/c1-2-22(30)28(20-10-6-9-19(25)15-20)24(11-13-32-14-12-24)23(31)27-17-21(29)26-16-18-7-4-3-5-8-18/h1,3-10,15H,11-14,16-17H2,(H,26,29)(H,27,31)
InChIKeyFFBPZEMHQDXQAZ-UHFFFAOYSA-N
XLogP2.29
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 52.29
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-(benzylamino)-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide (CID 166633879) is N-[2-(benzylamino)-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide.
What is the SMILES notation for N-[2-(benzylamino)-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The canonical SMILES for N-[2-(benzylamino)-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)NCc2ccccc2)CCOCC1.
What is the InChIKey of N-[2-(benzylamino)-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
The InChIKey is FFBPZEMHQDXQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-2-22(30)28(20-10-6-9-19(25)15-20)24(11-13-32-14-12-24)23(31)27-17-21(29)26-16-18-7-4-3-5-8-18/h1,3-10,15H,11-14,16-17H2,(H,26,29)(H,27,31).
What are the key properties of N-[2-(benzylamino)-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide?
N-[2-(benzylamino)-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide has a molecular weight of 453.93 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide is sourced from PubChem (CID 166633879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).