methoxyethane;N-methyl-1-[3-[2-[(3S,4S)-3-methyl-4-[(4,4,5-trimethylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidin-1-yl]ethyl]phenyl]methanamine

C28H46N2O2 — CID 170958265

IUPACmethoxyethane;N-methyl-1-[3-[2-[(3S,4S)-3-methyl-4-[(4,4,5-trimethylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidin-1-yl]ethyl]phenyl]methanamine
SMILESCCOC.CNCc1cccc(CCN2C[C@@H](COC3=CCC(C)(C)C(C)=C3)[C@H](C)C2)c1
InChIInChI=1S/C25H38N2O.C3H8O/c1-19-16-27(12-10-21-7-6-8-22(14-21)15-26-5)17-23(19)18-28-24-9-11-25(3,4)20(2)13-24;1-3-4-2/h6-9,13-14,19,23,26H,10-12,15-18H2,1-5H3;3H2,1-2H3/t19-,23+;/m1./s1
InChIKeyAFLPMOULNJLZLV-GZAZMHIXSA-N
MW442.69 g/mol
LogP5.45
Rot. Bonds9

About methoxyethane;N-methyl-1-[3-[2-[(3S,4S)-3-methyl-4-[(4,4,5-trimethylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidin-1-yl]ethyl]phenyl]methanamine

methoxyethane;N-methyl-1-[3-[2-[(3S,4S)-3-methyl-4-[(4,4,5-trimethylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidin-1-yl]ethyl]phenyl]methanamine (PubChem CID 170958265) has the molecular formula C28H46N2O2 and a molecular weight of 442.69 g/mol. Its IUPAC name is methoxyethane;N-methyl-1-[3-[2-[(3S,4S)-3-methyl-4-[(4,4,5-trimethylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidin-1-yl]ethyl]phenyl]methanamine.

Molecular Properties

Compound Namemethoxyethane;N-methyl-1-[3-[2-[(3S,4S)-3-methyl-4-[(4,4,5-trimethylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidin-1-yl]ethyl]phenyl]methanamine
PubChem CID170958265
Molecular FormulaC28H46N2O2
Molecular Weight442.69 g/mol
Exact Mass442.36
IUPAC Namemethoxyethane;N-methyl-1-[3-[2-[(3S,4S)-3-methyl-4-[(4,4,5-trimethylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidin-1-yl]ethyl]phenyl]methanamine
SMILESCCOC.CNCc1cccc(CCN2C[C@@H](COC3=CCC(C)(C)C(C)=C3)[C@H](C)C2)c1
InChIInChI=1S/C25H38N2O.C3H8O/c1-19-16-27(12-10-21-7-6-8-22(14-21)15-26-5)17-23(19)18-28-24-9-11-25(3,4)20(2)13-24;1-3-4-2/h6-9,13-14,19,23,26H,10-12,15-18H2,1-5H3;3H2,1-2H3/t19-,23+;/m1./s1
InChIKeyAFLPMOULNJLZLV-GZAZMHIXSA-N
XLogP5.45
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methoxyethane;N-methyl-1-[3-[2-[(3S,4S)-3-methyl-4-[(4,4,5-trimethylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidin-1-yl]ethyl]phenyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of methoxyethane;N-methyl-1-[3-[2-[(3S,4S)-3-methyl-4-[(4,4,5-trimethylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidin-1-yl]ethyl]phenyl]methanamine?
The IUPAC name of methoxyethane;N-methyl-1-[3-[2-[(3S,4S)-3-methyl-4-[(4,4,5-trimethylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidin-1-yl]ethyl]phenyl]methanamine (CID 170958265) is methoxyethane;N-methyl-1-[3-[2-[(3S,4S)-3-methyl-4-[(4,4,5-trimethylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidin-1-yl]ethyl]phenyl]methanamine.
What is the SMILES notation for methoxyethane;N-methyl-1-[3-[2-[(3S,4S)-3-methyl-4-[(4,4,5-trimethylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidin-1-yl]ethyl]phenyl]methanamine?
The canonical SMILES for methoxyethane;N-methyl-1-[3-[2-[(3S,4S)-3-methyl-4-[(4,4,5-trimethylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidin-1-yl]ethyl]phenyl]methanamine is CCOC.CNCc1cccc(CCN2C[C@@H](COC3=CCC(C)(C)C(C)=C3)[C@H](C)C2)c1.
What is the InChIKey of methoxyethane;N-methyl-1-[3-[2-[(3S,4S)-3-methyl-4-[(4,4,5-trimethylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidin-1-yl]ethyl]phenyl]methanamine?
The InChIKey is AFLPMOULNJLZLV-GZAZMHIXSA-N. The full InChI is InChI=1S/C25H38N2O.C3H8O/c1-19-16-27(12-10-21-7-6-8-22(14-21)15-26-5)17-23(19)18-28-24-9-11-25(3,4)20(2)13-24;1-3-4-2/h6-9,13-14,19,23,26H,10-12,15-18H2,1-5H3;3H2,1-2H3/t19-,23+;/m1./s1.
What are the key properties of methoxyethane;N-methyl-1-[3-[2-[(3S,4S)-3-methyl-4-[(4,4,5-trimethylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidin-1-yl]ethyl]phenyl]methanamine?
methoxyethane;N-methyl-1-[3-[2-[(3S,4S)-3-methyl-4-[(4,4,5-trimethylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidin-1-yl]ethyl]phenyl]methanamine has a molecular weight of 442.69 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxyethane;N-methyl-1-[3-[2-[(3S,4S)-3-methyl-4-[(4,4,5-trimethylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidin-1-yl]ethyl]phenyl]methanamine is sourced from PubChem (CID 170958265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).