N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide

C21H29N3O2 — CID 118880371

IUPACN-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide
SMILESCN1CC2=C(C1)C(C(=O)N(C)CCOc1ccccc1C(C)(C)C)=NC2
InChIInChI=1S/C21H29N3O2/c1-21(2,3)17-8-6-7-9-18(17)26-11-10-24(5)20(25)19-16-14-23(4)13-15(16)12-22-19/h6-9H,10-14H2,1-5H3
InChIKeyDRHWUDRJQKAEJG-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.52
Rot. Bonds5

About N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide

N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide (PubChem CID 118880371) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide
PubChem CID118880371
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC NameN-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide
SMILESCN1CC2=C(C1)C(C(=O)N(C)CCOc1ccccc1C(C)(C)C)=NC2
InChIInChI=1S/C21H29N3O2/c1-21(2,3)17-8-6-7-9-18(17)26-11-10-24(5)20(25)19-16-14-23(4)13-15(16)12-22-19/h6-9H,10-14H2,1-5H3
InChIKeyDRHWUDRJQKAEJG-UHFFFAOYSA-N
XLogP2.52
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide?
The IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide (CID 118880371) is N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide is CN1CC2=C(C1)C(C(=O)N(C)CCOc1ccccc1C(C)(C)C)=NC2.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide?
The InChIKey is DRHWUDRJQKAEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-21(2,3)17-8-6-7-9-18(17)26-11-10-24(5)20(25)19-16-14-23(4)13-15(16)12-22-19/h6-9H,10-14H2,1-5H3.
What are the key properties of N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide?
N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide has a molecular weight of 355.48 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)ethyl]-N,5-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxamide is sourced from PubChem (CID 118880371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).