4-ethyl-5-[1-(3-methoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C17H26N2O — CID 66210239

IUPAC4-ethyl-5-[1-(3-methoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1C(C)c1cccc(OC)c1
InChIInChI=1S/C17H26N2O/c1-4-17-16-10-18-9-14(16)11-19(17)12(2)13-6-5-7-15(8-13)20-3/h5-8,12,14,16-18H,4,9-11H2,1-3H3
InChIKeyIZKKLXVCZAKQKG-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.69
Rot. Bonds4

About 4-ethyl-5-[1-(3-methoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

4-ethyl-5-[1-(3-methoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66210239) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-ethyl-5-[1-(3-methoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-ethyl-5-[1-(3-methoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66210239
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name4-ethyl-5-[1-(3-methoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1C(C)c1cccc(OC)c1
InChIInChI=1S/C17H26N2O/c1-4-17-16-10-18-9-14(16)11-19(17)12(2)13-6-5-7-15(8-13)20-3/h5-8,12,14,16-18H,4,9-11H2,1-3H3
InChIKeyIZKKLXVCZAKQKG-UHFFFAOYSA-N
XLogP2.69
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]benzonitrile
CID 66207915
(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methoxyphenyl)methanone
CID 66210256
4-ethyl-5-(3-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 81265527
5-[[3-(difluoromethyl)phenyl]methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115527278
4-ethyl-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208105
5-(1-cyclopropylethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210236
4-ethyl-5-[(3-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208683
[4-methoxy-1-[1-(3-methoxyphenyl)ethyl]piperidin-2-yl]methanamine
CID 115963202
4-ethyl-5-[(6-methoxy-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208355
5-[1-(3,4-dimethylphenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211465
methyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate
CID 66209333
2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanoic acid
CID 66210280

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[1-(3-methoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-ethyl-5-[1-(3-methoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66210239) is 4-ethyl-5-[1-(3-methoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-ethyl-5-[1-(3-methoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-ethyl-5-[1-(3-methoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1C(C)c1cccc(OC)c1.
What is the InChIKey of 4-ethyl-5-[1-(3-methoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is IZKKLXVCZAKQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-4-17-16-10-18-9-14(16)11-19(17)12(2)13-6-5-7-15(8-13)20-3/h5-8,12,14,16-18H,4,9-11H2,1-3H3.
What are the key properties of 4-ethyl-5-[1-(3-methoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-ethyl-5-[1-(3-methoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 274.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[1-(3-methoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66210239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).