(Z,2S,4S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethyl-1-phenylhexan-1-imine

C20H32N2O — CID 135014110

IUPAC(Z,2S,4S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethyl-1-phenylhexan-1-imine
SMILESCC[C@H](C)C[C@H](C)/C(=N/N1CCC[C@H]1COC)c1ccccc1
InChIInChI=1S/C20H32N2O/c1-5-16(2)14-17(3)20(18-10-7-6-8-11-18)21-22-13-9-12-19(22)15-23-4/h6-8,10-11,16-17,19H,5,9,12-15H2,1-4H3/b21-20-/t16-,17-,19-/m0/s1
InChIKeyYGTFHRVUBUCPAK-NTBSTCHESA-N
MW316.49 g/mol
LogP4.57
Rot. Bonds8

About (Z,2S,4S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethyl-1-phenylhexan-1-imine

(Z,2S,4S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethyl-1-phenylhexan-1-imine (PubChem CID 135014110) has the molecular formula C20H32N2O and a molecular weight of 316.49 g/mol. Its IUPAC name is (Z,2S,4S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethyl-1-phenylhexan-1-imine.

Molecular Properties

Compound Name(Z,2S,4S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethyl-1-phenylhexan-1-imine
PubChem CID135014110
Molecular FormulaC20H32N2O
Molecular Weight316.49 g/mol
Exact Mass316.25
IUPAC Name(Z,2S,4S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethyl-1-phenylhexan-1-imine
SMILESCC[C@H](C)C[C@H](C)/C(=N/N1CCC[C@H]1COC)c1ccccc1
InChIInChI=1S/C20H32N2O/c1-5-16(2)14-17(3)20(18-10-7-6-8-11-18)21-22-13-9-12-19(22)15-23-4/h6-8,10-11,16-17,19H,5,9,12-15H2,1-4H3/b21-20-/t16-,17-,19-/m0/s1
InChIKeyYGTFHRVUBUCPAK-NTBSTCHESA-N
XLogP4.57
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylmethanimine
CID 11024637
(E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine
CID 134880515
(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylethanimine
CID 88927756
4-(4-Fluorophenyl)-2-(2-methoxyethyl)-5-propan-2-yl-3,4-dihydropyrazole
CID 142184104
(E)-2-(3-fluorophenyl)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine
CID 155666015
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylethanimine
CID 10857334
(1E,2R,3S)-3-ethenyl-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-1-phenylhexan-2-ol
CID 10861994
(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylpropan-1-imine
CID 10868593
(E)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine
CID 11047331
(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine
CID 11139427
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
CID 11402354
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine
CID 11831731

Frequently Asked Questions

What is the IUPAC name of (Z,2S,4S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethyl-1-phenylhexan-1-imine?
The IUPAC name of (Z,2S,4S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethyl-1-phenylhexan-1-imine (CID 135014110) is (Z,2S,4S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethyl-1-phenylhexan-1-imine.
What is the SMILES notation for (Z,2S,4S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethyl-1-phenylhexan-1-imine?
The canonical SMILES for (Z,2S,4S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethyl-1-phenylhexan-1-imine is CC[C@H](C)C[C@H](C)/C(=N/N1CCC[C@H]1COC)c1ccccc1.
What is the InChIKey of (Z,2S,4S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethyl-1-phenylhexan-1-imine?
The InChIKey is YGTFHRVUBUCPAK-NTBSTCHESA-N. The full InChI is InChI=1S/C20H32N2O/c1-5-16(2)14-17(3)20(18-10-7-6-8-11-18)21-22-13-9-12-19(22)15-23-4/h6-8,10-11,16-17,19H,5,9,12-15H2,1-4H3/b21-20-/t16-,17-,19-/m0/s1.
What are the key properties of (Z,2S,4S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethyl-1-phenylhexan-1-imine?
(Z,2S,4S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethyl-1-phenylhexan-1-imine has a molecular weight of 316.49 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,4S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethyl-1-phenylhexan-1-imine is sourced from PubChem (CID 135014110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).