4-acetamido-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide

C15H20ClN3O3 — CID 70640676

IUPAC4-acetamido-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC(=O)NC1C=CC(C(=O)NCC(=O)N2CCCC2)=C(Cl)C1
InChIInChI=1S/C15H20ClN3O3/c1-10(20)18-11-4-5-12(13(16)8-11)15(22)17-9-14(21)19-6-2-3-7-19/h4-5,11H,2-3,6-9H2,1H3,(H,17,22)(H,18,20)
InChIKeyORVJDHBJGXHONS-UHFFFAOYSA-N
MW325.80 g/mol
LogP0.68
Rot. Bonds4

About 4-acetamido-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide

4-acetamido-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 70640676) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is 4-acetamido-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-acetamido-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID70640676
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name4-acetamido-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC(=O)NC1C=CC(C(=O)NCC(=O)N2CCCC2)=C(Cl)C1
InChIInChI=1S/C15H20ClN3O3/c1-10(20)18-11-4-5-12(13(16)8-11)15(22)17-9-14(21)19-6-2-3-7-19/h4-5,11H,2-3,6-9H2,1H3,(H,17,22)(H,18,20)
InChIKeyORVJDHBJGXHONS-UHFFFAOYSA-N
XLogP0.68
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-acetamido-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide (CID 70640676) is 4-acetamido-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-acetamido-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-acetamido-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide is CC(=O)NC1C=CC(C(=O)NCC(=O)N2CCCC2)=C(Cl)C1.
What is the InChIKey of 4-acetamido-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is ORVJDHBJGXHONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-10(20)18-11-4-5-12(13(16)8-11)15(22)17-9-14(21)19-6-2-3-7-19/h4-5,11H,2-3,6-9H2,1H3,(H,17,22)(H,18,20).
What are the key properties of 4-acetamido-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide?
4-acetamido-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 325.80 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 70640676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).