2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine

C27H31NO2 — CID 177403376

IUPAC2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCC/C(=C(/c1ccc(OCCN(C)C)cc1)c1cccc(OC)c1)c1ccccc1
InChIInChI=1S/C27H31NO2/c1-5-26(21-10-7-6-8-11-21)27(23-12-9-13-25(20-23)29-4)22-14-16-24(17-15-22)30-19-18-28(2)3/h6-17,20H,5,18-19H2,1-4H3/b27-26+
InChIKeyZZBMFUPBXZQJLI-CYYJNZCTSA-N
MW401.55 g/mol
LogP6.00
Rot. Bonds9

About 2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine

2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine (PubChem CID 177403376) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
PubChem CID177403376
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCC/C(=C(/c1ccc(OCCN(C)C)cc1)c1cccc(OC)c1)c1ccccc1
InChIInChI=1S/C27H31NO2/c1-5-26(21-10-7-6-8-11-21)27(23-12-9-13-25(20-23)29-4)22-14-16-24(17-15-22)30-19-18-28(2)3/h6-17,20H,5,18-19H2,1-4H3/b27-26+
InChIKeyZZBMFUPBXZQJLI-CYYJNZCTSA-N
XLogP6.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 139774945
bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride
CID 174812460
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
2-[4-[(Z)-2-(3-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 101270633
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methoxyphenyl)but-1-enyl]phenol
CID 15819111
CID 123937819
CID 123937819
N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 14509105
(2S,3S,4S,5R,6S)-6-[3-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71749356
N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methylpropanamide
CID 166643688
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;methane
CID 159792063
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol
CID 70684715

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine (CID 177403376) is 2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine is CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1cccc(OC)c1)c1ccccc1.
What is the InChIKey of 2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is ZZBMFUPBXZQJLI-CYYJNZCTSA-N. The full InChI is InChI=1S/C27H31NO2/c1-5-26(21-10-7-6-8-11-21)27(23-12-9-13-25(20-23)29-4)22-14-16-24(17-15-22)30-19-18-28(2)3/h6-17,20H,5,18-19H2,1-4H3/b27-26+.
What are the key properties of 2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 401.55 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 177403376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).