2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-1-ylmethyl)ethanamine

C30H36N2O — CID 22868482

IUPAC2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-1-ylmethyl)ethanamine
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)CN2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C30H36N2O/c1-3-29(25-12-6-4-7-13-25)30(26-14-8-5-9-15-26)27-16-18-28(19-17-27)33-23-22-31(2)24-32-20-10-11-21-32/h4-9,12-19H,3,10-11,20-24H2,1-2H3/b30-29-
InChIKeyAJMZVNVRMXFSSY-FLWNBWAVSA-N
MW440.63 g/mol
LogP6.42
Rot. Bonds10

About 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-1-ylmethyl)ethanamine

2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-1-ylmethyl)ethanamine (PubChem CID 22868482) has the molecular formula C30H36N2O and a molecular weight of 440.63 g/mol. Its IUPAC name is 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-1-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-1-ylmethyl)ethanamine
PubChem CID22868482
Molecular FormulaC30H36N2O
Molecular Weight440.63 g/mol
Exact Mass440.28
IUPAC Name2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-1-ylmethyl)ethanamine
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)CN2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C30H36N2O/c1-3-29(25-12-6-4-7-13-25)30(26-14-8-5-9-15-26)27-16-18-28(19-17-27)33-23-22-31(2)24-32-20-10-11-21-32/h4-9,12-19H,3,10-11,20-24H2,1-2H3/b30-29-
InChIKeyAJMZVNVRMXFSSY-FLWNBWAVSA-N
XLogP6.42
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine
CID 144608980
1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine
CID 67686022
1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-methylpropan-2-ol
CID 67854533
1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4-methylpiperazine
CID 12888164
[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl propanoate
CID 174408704
4-[1-[4-[2-[2-aminooxyethyl(methyl)amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 90864910
[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl acetate
CID 67397679
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine
CID 10699116
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 67847126
1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 67847123
N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methylpropanamide
CID 166643688

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-1-ylmethyl)ethanamine?
The IUPAC name of 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-1-ylmethyl)ethanamine (CID 22868482) is 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-1-ylmethyl)ethanamine.
What is the SMILES notation for 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-1-ylmethyl)ethanamine?
The canonical SMILES for 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-1-ylmethyl)ethanamine is CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)CN2CCCC2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-1-ylmethyl)ethanamine?
The InChIKey is AJMZVNVRMXFSSY-FLWNBWAVSA-N. The full InChI is InChI=1S/C30H36N2O/c1-3-29(25-12-6-4-7-13-25)30(26-14-8-5-9-15-26)27-16-18-28(19-17-27)33-23-22-31(2)24-32-20-10-11-21-32/h4-9,12-19H,3,10-11,20-24H2,1-2H3/b30-29-.
What are the key properties of 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-1-ylmethyl)ethanamine?
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-1-ylmethyl)ethanamine has a molecular weight of 440.63 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-1-ylmethyl)ethanamine is sourced from PubChem (CID 22868482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).