2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4-propan-2-yloxycyclohexa-1,5-diene-1-carboxamide

C16H23ClN2O3 — CID 70640674

IUPAC2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4-propan-2-yloxycyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)OC1C=CC(C(=O)NCC(=O)N2CCCC2)=C(Cl)C1
InChIInChI=1S/C16H23ClN2O3/c1-11(2)22-12-5-6-13(14(17)9-12)16(21)18-10-15(20)19-7-3-4-8-19/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,21)
InChIKeyDHGRSLLWUALMAD-UHFFFAOYSA-N
MW326.82 g/mol
LogP1.97
Rot. Bonds5

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

2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4-propan-2-yloxycyclohexa-1,5-diene-1-carboxamide (PubChem CID 70640674) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4-propan-2-yloxycyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4-propan-2-yloxycyclohexa-1,5-diene-1-carboxamide
PubChem CID70640674
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4-propan-2-yloxycyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)OC1C=CC(C(=O)NCC(=O)N2CCCC2)=C(Cl)C1
InChIInChI=1S/C16H23ClN2O3/c1-11(2)22-12-5-6-13(14(17)9-12)16(21)18-10-15(20)19-7-3-4-8-19/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,21)
InChIKeyDHGRSLLWUALMAD-UHFFFAOYSA-N
XLogP1.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4-propan-2-yloxycyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4-propan-2-yloxycyclohexa-1,5-diene-1-carboxamide (CID 70640674) is 2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4-propan-2-yloxycyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4-propan-2-yloxycyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4-propan-2-yloxycyclohexa-1,5-diene-1-carboxamide is CC(C)OC1C=CC(C(=O)NCC(=O)N2CCCC2)=C(Cl)C1.
What is the InChIKey of 2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4-propan-2-yloxycyclohexa-1,5-diene-1-carboxamide?
The InChIKey is DHGRSLLWUALMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-11(2)22-12-5-6-13(14(17)9-12)16(21)18-10-15(20)19-7-3-4-8-19/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,21).
What are the key properties of 2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4-propan-2-yloxycyclohexa-1,5-diene-1-carboxamide?
2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4-propan-2-yloxycyclohexa-1,5-diene-1-carboxamide has a molecular weight of 326.82 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4-propan-2-yloxycyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 70640674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).