2-[2-[[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]methoxy]ethoxy]ethanol;methane

C20H34N2O3 — CID 145484701

IUPAC2-[2-[[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]methoxy]ethoxy]ethanol;methane
SMILESC.OCCOCCOCc1ccc(CN2CCCN3CCCC32)cc1
InChIInChI=1S/C19H30N2O3.CH4/c22-11-12-23-13-14-24-16-18-6-4-17(5-7-18)15-21-10-2-9-20-8-1-3-19(20)21;/h4-7,19,22H,1-3,8-16H2;1H4
InChIKeyOYSXVQVGYISDCL-UHFFFAOYSA-N
MW350.50 g/mol
LogP2.48
Rot. Bonds9

About 2-[2-[[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]methoxy]ethoxy]ethanol;methane

2-[2-[[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]methoxy]ethoxy]ethanol;methane (PubChem CID 145484701) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is 2-[2-[[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]methoxy]ethoxy]ethanol;methane.

Molecular Properties

Compound Name2-[2-[[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]methoxy]ethoxy]ethanol;methane
PubChem CID145484701
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Name2-[2-[[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]methoxy]ethoxy]ethanol;methane
SMILESC.OCCOCCOCc1ccc(CN2CCCN3CCCC32)cc1
InChIInChI=1S/C19H30N2O3.CH4/c22-11-12-23-13-14-24-16-18-6-4-17(5-7-18)15-21-10-2-9-20-8-1-3-19(20)21;/h4-7,19,22H,1-3,8-16H2;1H4
InChIKeyOYSXVQVGYISDCL-UHFFFAOYSA-N
XLogP2.48
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]methoxy]ethoxy]ethanol;methane with MolForge

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Related Compounds

4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid
CID 59294165
1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane
CID 123575402
butyl 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate
CID 59294095
2-[2-[2-[2-[(4-iodophenyl)methoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 23598251
[(2R,3R)-1-benzyl-2-(3-phenylmethoxypropyl)piperidin-3-yl]methanol
CID 10360734
2-[2-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]ethoxy]ethanol
CID 111439739
[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 75467118
[(2S,3S)-1-benzyl-3-phenylmethoxypiperidin-2-yl]methanol
CID 122383761
cyclohexanamine;2-phenylmethoxyethanol
CID 143913686
2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethanol
CID 15221740
2-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethoxy]ethanol
CID 95719841
[4-[(2,3-dimethylpiperidin-1-yl)methyl]phenyl]methanol
CID 112631290

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]methoxy]ethoxy]ethanol;methane?
The IUPAC name of 2-[2-[[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]methoxy]ethoxy]ethanol;methane (CID 145484701) is 2-[2-[[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]methoxy]ethoxy]ethanol;methane.
What is the SMILES notation for 2-[2-[[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]methoxy]ethoxy]ethanol;methane?
The canonical SMILES for 2-[2-[[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]methoxy]ethoxy]ethanol;methane is C.OCCOCCOCc1ccc(CN2CCCN3CCCC32)cc1.
What is the InChIKey of 2-[2-[[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]methoxy]ethoxy]ethanol;methane?
The InChIKey is OYSXVQVGYISDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3.CH4/c22-11-12-23-13-14-24-16-18-6-4-17(5-7-18)15-21-10-2-9-20-8-1-3-19(20)21;/h4-7,19,22H,1-3,8-16H2;1H4.
What are the key properties of 2-[2-[[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]methoxy]ethoxy]ethanol;methane?
2-[2-[[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]methoxy]ethoxy]ethanol;methane has a molecular weight of 350.50 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]methoxy]ethoxy]ethanol;methane is sourced from PubChem (CID 145484701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).