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

C25H23ClN4O4 — CID 166629237

IUPAC4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[(2-cyanophenyl)methylamino]-2-oxoethyl]oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)NCc2ccccc2C#N)CCOCC1
InChIInChI=1S/C25H23ClN4O4/c1-2-23(32)30(21-9-5-8-20(26)14-21)25(10-12-34-13-11-25)24(33)29-17-22(31)28-16-19-7-4-3-6-18(19)15-27/h1,3-9,14H,10-13,16-17H2,(H,28,31)(H,29,33)
InChIKeyIMZAWUZDPWKWCM-UHFFFAOYSA-N
MW478.94 g/mol
LogP2.16
Rot. Bonds7

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

4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[(2-cyanophenyl)methylamino]-2-oxoethyl]oxane-4-carboxamide (PubChem CID 166629237) has the molecular formula C25H23ClN4O4 and a molecular weight of 478.94 g/mol. Its IUPAC name is 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[(2-cyanophenyl)methylamino]-2-oxoethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[(2-cyanophenyl)methylamino]-2-oxoethyl]oxane-4-carboxamide
PubChem CID166629237
Molecular FormulaC25H23ClN4O4
Molecular Weight478.94 g/mol
Exact Mass478.14
IUPAC Name4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[(2-cyanophenyl)methylamino]-2-oxoethyl]oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)NCc2ccccc2C#N)CCOCC1
InChIInChI=1S/C25H23ClN4O4/c1-2-23(32)30(21-9-5-8-20(26)14-21)25(10-12-34-13-11-25)24(33)29-17-22(31)28-16-19-7-4-3-6-18(19)15-27/h1,3-9,14H,10-13,16-17H2,(H,28,31)(H,29,33)
InChIKeyIMZAWUZDPWKWCM-UHFFFAOYSA-N
XLogP2.16
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[(2-cyanophenyl)methylamino]-2-oxoethyl]oxane-4-carboxamide?
The IUPAC name of 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[(2-cyanophenyl)methylamino]-2-oxoethyl]oxane-4-carboxamide (CID 166629237) is 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[(2-cyanophenyl)methylamino]-2-oxoethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[(2-cyanophenyl)methylamino]-2-oxoethyl]oxane-4-carboxamide?
The canonical SMILES for 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[(2-cyanophenyl)methylamino]-2-oxoethyl]oxane-4-carboxamide is C#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)NCc2ccccc2C#N)CCOCC1.
What is the InChIKey of 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[(2-cyanophenyl)methylamino]-2-oxoethyl]oxane-4-carboxamide?
The InChIKey is IMZAWUZDPWKWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4/c1-2-23(32)30(21-9-5-8-20(26)14-21)25(10-12-34-13-11-25)24(33)29-17-22(31)28-16-19-7-4-3-6-18(19)15-27/h1,3-9,14H,10-13,16-17H2,(H,28,31)(H,29,33).
What are the key properties of 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[(2-cyanophenyl)methylamino]-2-oxoethyl]oxane-4-carboxamide?
4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[(2-cyanophenyl)methylamino]-2-oxoethyl]oxane-4-carboxamide has a molecular weight of 478.94 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[(2-cyanophenyl)methylamino]-2-oxoethyl]oxane-4-carboxamide is sourced from PubChem (CID 166629237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).