(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-imine

C18H28N2O3 — CID 11404430

IUPAC(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-imine
SMILESCOC[C@@H]1CCCN1/N=C/CCCOCc1ccc(OC)cc1
InChIInChI=1S/C18H28N2O3/c1-21-15-17-6-5-12-20(17)19-11-3-4-13-23-14-16-7-9-18(22-2)10-8-16/h7-11,17H,3-6,12-15H2,1-2H3/b19-11+/t17-/m0/s1
InChIKeyFZUYHRBVYKUIPK-WAKXPGHKSA-N
MW320.43 g/mol
LogP3.09
Rot. Bonds10

About (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-imine

(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-imine (PubChem CID 11404430) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-imine.

Molecular Properties

Compound Name(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-imine
PubChem CID11404430
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-imine
SMILESCOC[C@@H]1CCCN1/N=C/CCCOCc1ccc(OC)cc1
InChIInChI=1S/C18H28N2O3/c1-21-15-17-6-5-12-20(17)19-11-3-4-13-23-14-16-7-9-18(22-2)10-8-16/h7-11,17H,3-6,12-15H2,1-2H3/b19-11+/t17-/m0/s1
InChIKeyFZUYHRBVYKUIPK-WAKXPGHKSA-N
XLogP3.09
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(5-Pyrrolidin-1-ylpentoxy)phenyl]-4,5-dihydrooxazole
CID 3007746
(3S,3aS)-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole
CID 101937081
(3R,3aR)-3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole
CID 163039581
(E)-1-(4-methoxyphenyl)-N-pyrrolidin-1-ylmethanimine
CID 12267663
(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylmethoxybutan-1-imine
CID 24905695
(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylmethoxybutan-1-imine
CID 25068073
1-(4-Methoxybenzyl)-5-methyl-4,5-dihydro-1h-pyrazole
CID 129738997
(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(3-methoxyphenyl)methanimine
CID 134890406
2-(P-Methoxyphenyl)-4,5-dimethyl-6-phenyl-5,6-dihydro-(4H)-1,3,4-oxadiazine
CID 31057
2-(p-Methoxyphenyl)-4,5-dimethyl-6-phenyl-5,6-dihydro-(4H)-1,3,4-oxadiazine, cis-(+/-)-
CID 133082279
2-(p-Methoxyphenyl)-4,5-dimethyl-6-phenyl-5,6-dihydro-(4H)-1,3,4-oxadiazine, trans-(+/-)-
CID 133082538
(E,2R)-N-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-phenylmethoxypent-4-en-1-imine
CID 10914513

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-imine?
The IUPAC name of (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-imine (CID 11404430) is (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-imine.
What is the SMILES notation for (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-imine?
The canonical SMILES for (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-imine is COC[C@@H]1CCCN1/N=C/CCCOCc1ccc(OC)cc1.
What is the InChIKey of (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-imine?
The InChIKey is FZUYHRBVYKUIPK-WAKXPGHKSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-21-15-17-6-5-12-20(17)19-11-3-4-13-23-14-16-7-9-18(22-2)10-8-16/h7-11,17H,3-6,12-15H2,1-2H3/b19-11+/t17-/m0/s1.
What are the key properties of (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-imine?
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-imine has a molecular weight of 320.43 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-imine is sourced from PubChem (CID 11404430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).