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

C18H28N2O — CID 66208683

IUPAC4-ethyl-5-[(3-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCOc1cccc(CN2CC3CNCC3C2CC)c1
InChIInChI=1S/C18H28N2O/c1-3-8-21-16-7-5-6-14(9-16)12-20-13-15-10-19-11-17(15)18(20)4-2/h5-7,9,15,17-19H,3-4,8,10-13H2,1-2H3
InChIKeyPHXVFKFNWNLYFR-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.91
Rot. Bonds6

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

4-ethyl-5-[(3-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66208683) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 4-ethyl-5-[(3-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-ethyl-5-[(3-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66208683
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name4-ethyl-5-[(3-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCOc1cccc(CN2CC3CNCC3C2CC)c1
InChIInChI=1S/C18H28N2O/c1-3-8-21-16-7-5-6-14(9-16)12-20-13-15-10-19-11-17(15)18(20)4-2/h5-7,9,15,17-19H,3-4,8,10-13H2,1-2H3
InChIKeyPHXVFKFNWNLYFR-UHFFFAOYSA-N
XLogP2.91
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[3-(difluoromethyl)phenyl]methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115527278
5-[2-(3-bromophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208929
4-methyl-5-[(4-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212254
4-methyl-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213227
4-ethyl-5-[(6-methoxy-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208355
4-ethyl-5-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209069
8-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]quinoline
CID 66209459
5-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213217
4-ethyl-5-(2-pyridin-3-ylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209922
5-[(4-chloro-2-pyridinyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79255205
5-[(2,4-dichlorophenyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210045
3-propan-2-yl-4-[(3-propoxyphenyl)methyl]piperazin-2-one
CID 119039263

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[(3-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-ethyl-5-[(3-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66208683) is 4-ethyl-5-[(3-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-ethyl-5-[(3-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-ethyl-5-[(3-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCCOc1cccc(CN2CC3CNCC3C2CC)c1.
What is the InChIKey of 4-ethyl-5-[(3-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is PHXVFKFNWNLYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-3-8-21-16-7-5-6-14(9-16)12-20-13-15-10-19-11-17(15)18(20)4-2/h5-7,9,15,17-19H,3-4,8,10-13H2,1-2H3.
What are the key properties of 4-ethyl-5-[(3-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-ethyl-5-[(3-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 288.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[(3-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66208683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).