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

C15H21ClN2O3 — CID 70805264

IUPAC2-chloro-4-(methoxymethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCOCC1C=CC(C(=O)NCC(=O)N2CCCC2)=C(Cl)C1
InChIInChI=1S/C15H21ClN2O3/c1-21-10-11-4-5-12(13(16)8-11)15(20)17-9-14(19)18-6-2-3-7-18/h4-5,11H,2-3,6-10H2,1H3,(H,17,20)
InChIKeyXQVPEODNHKUDAD-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.44
Rot. Bonds5

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

2-chloro-4-(methoxymethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 70805264) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-chloro-4-(methoxymethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name2-chloro-4-(methoxymethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID70805264
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-chloro-4-(methoxymethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCOCC1C=CC(C(=O)NCC(=O)N2CCCC2)=C(Cl)C1
InChIInChI=1S/C15H21ClN2O3/c1-21-10-11-4-5-12(13(16)8-11)15(20)17-9-14(19)18-6-2-3-7-18/h4-5,11H,2-3,6-10H2,1H3,(H,17,20)
InChIKeyXQVPEODNHKUDAD-UHFFFAOYSA-N
XLogP1.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 70640674
CID 70640674
CID 70640676
CID 70640676
CID 70640690
CID 70640690
CID 70640692
CID 70640692
CID 70805231
CID 70805231

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(methoxymethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 2-chloro-4-(methoxymethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide (CID 70805264) is 2-chloro-4-(methoxymethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 2-chloro-4-(methoxymethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 2-chloro-4-(methoxymethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide is COCC1C=CC(C(=O)NCC(=O)N2CCCC2)=C(Cl)C1.
What is the InChIKey of 2-chloro-4-(methoxymethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is XQVPEODNHKUDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-21-10-11-4-5-12(13(16)8-11)15(20)17-9-14(19)18-6-2-3-7-18/h4-5,11H,2-3,6-10H2,1H3,(H,17,20).
What are the key properties of 2-chloro-4-(methoxymethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide?
2-chloro-4-(methoxymethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 312.80 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(methoxymethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 70805264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).