2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine

C30H35IN2O — CID 174499789

IUPAC2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine
SMILESCC/C(=C(\c1ccc(I)cc1)c1ccc(OCCN(C)CC2CCCN2)cc1)c1ccccc1
InChIInChI=1S/C30H35IN2O/c1-3-29(23-8-5-4-6-9-23)30(24-11-15-26(31)16-12-24)25-13-17-28(18-14-25)34-21-20-33(2)22-27-10-7-19-32-27/h4-6,8-9,11-18,27,32H,3,7,10,19-22H2,1-2H3/b30-29-
InChIKeyUXRDYELFNKSCRP-FLWNBWAVSA-N
MW566.53 g/mol
LogP6.72
Rot. Bonds10

About 2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine

2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine (PubChem CID 174499789) has the molecular formula C30H35IN2O and a molecular weight of 566.53 g/mol. Its IUPAC name is 2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine
PubChem CID174499789
Molecular FormulaC30H35IN2O
Molecular Weight566.53 g/mol
Exact Mass566.18
IUPAC Name2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine
SMILESCC/C(=C(\c1ccc(I)cc1)c1ccc(OCCN(C)CC2CCCN2)cc1)c1ccccc1
InChIInChI=1S/C30H35IN2O/c1-3-29(23-8-5-4-6-9-23)30(24-11-15-26(31)16-12-24)25-13-17-28(18-14-25)34-21-20-33(2)22-27-10-7-19-32-27/h4-6,8-9,11-18,27,32H,3,7,10,19-22H2,1-2H3/b30-29-
InChIKeyUXRDYELFNKSCRP-FLWNBWAVSA-N
XLogP6.72
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 67686127
4-[2-[methyl(pyrrolidin-2-ylmethyl)amino]ethoxy]benzonitrile
CID 106613675
2-(4-tert-butylphenoxy)-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106613622
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-1-ylmethyl)ethanamine
CID 22868482
N-methyl-3-phenoxy-N-(piperidin-2-ylmethyl)propan-1-amine
CID 106635115
1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine
CID 67686022
CID 123937819
CID 123937819
1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-methylpropan-2-ol
CID 67854533
1-[2-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-1-oxidopyrrolidin-1-ium
CID 87912681
[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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine?
The IUPAC name of 2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine (CID 174499789) is 2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine?
The canonical SMILES for 2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine is CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCN(C)CC2CCCN2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine?
The InChIKey is UXRDYELFNKSCRP-FLWNBWAVSA-N. The full InChI is InChI=1S/C30H35IN2O/c1-3-29(23-8-5-4-6-9-23)30(24-11-15-26(31)16-12-24)25-13-17-28(18-14-25)34-21-20-33(2)22-27-10-7-19-32-27/h4-6,8-9,11-18,27,32H,3,7,10,19-22H2,1-2H3/b30-29-.
What are the key properties of 2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine?
2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine has a molecular weight of 566.53 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine is sourced from PubChem (CID 174499789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).