N-[(3R,4R)-4-but-2-ynoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanimine

C17H22N2O2 — CID 163954306

IUPACN-[(3R,4R)-4-but-2-ynoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanimine
SMILESC=N[C@@H]1CN(Cc2ccc(OC)cc2)C[C@H]1OCC#CC
InChIInChI=1S/C17H22N2O2/c1-4-5-10-21-17-13-19(12-16(17)18-2)11-14-6-8-15(20-3)9-7-14/h6-9,16-17H,2,10-13H2,1,3H3/t16-,17-/m1/s1
InChIKeySBZYLCLZFPQWRF-IAGOWNOFSA-N
MW286.38 g/mol
LogP1.99
Rot. Bonds6

About N-[(3R,4R)-4-but-2-ynoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanimine

N-[(3R,4R)-4-but-2-ynoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanimine (PubChem CID 163954306) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is N-[(3R,4R)-4-but-2-ynoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanimine.

Molecular Properties

Compound NameN-[(3R,4R)-4-but-2-ynoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanimine
PubChem CID163954306
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC NameN-[(3R,4R)-4-but-2-ynoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanimine
SMILESC=N[C@@H]1CN(Cc2ccc(OC)cc2)C[C@H]1OCC#CC
InChIInChI=1S/C17H22N2O2/c1-4-5-10-21-17-13-19(12-16(17)18-2)11-14-6-8-15(20-3)9-7-14/h6-9,16-17H,2,10-13H2,1,3H3/t16-,17-/m1/s1
InChIKeySBZYLCLZFPQWRF-IAGOWNOFSA-N
XLogP1.99
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-azido-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 173487038
3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
CID 135395442
(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-prop-1-ynylpiperidin-3-amine;hydrochloride
CID 178119779
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
(3S)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 66524664
(3R)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 86328502
(3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol
CID 13320244
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
1-[(4-methoxyphenyl)methyl]-4-methylidenepiperidine
CID 10656409
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropanenitrile
CID 60702946
1-[(4-methoxyphenyl)methyl]-N-methylazetidine-3-carboxamide
CID 176930266
9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane
CID 129276124

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-but-2-ynoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanimine?
The IUPAC name of N-[(3R,4R)-4-but-2-ynoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanimine (CID 163954306) is N-[(3R,4R)-4-but-2-ynoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanimine.
What is the SMILES notation for N-[(3R,4R)-4-but-2-ynoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanimine?
The canonical SMILES for N-[(3R,4R)-4-but-2-ynoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanimine is C=N[C@@H]1CN(Cc2ccc(OC)cc2)C[C@H]1OCC#CC.
What is the InChIKey of N-[(3R,4R)-4-but-2-ynoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanimine?
The InChIKey is SBZYLCLZFPQWRF-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-5-10-21-17-13-19(12-16(17)18-2)11-14-6-8-15(20-3)9-7-14/h6-9,16-17H,2,10-13H2,1,3H3/t16-,17-/m1/s1.
What are the key properties of N-[(3R,4R)-4-but-2-ynoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanimine?
N-[(3R,4R)-4-but-2-ynoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanimine has a molecular weight of 286.38 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-but-2-ynoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanimine is sourced from PubChem (CID 163954306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).