N,N-dimethyl-2-[4-[(Z)-1-[4-(oxiran-2-yl)phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine

C28H31NO2 — CID 14509093

IUPACN,N-dimethyl-2-[4-[(Z)-1-[4-(oxiran-2-yl)phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine
SMILESCC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(C2CO2)cc1)c1ccccc1
InChIInChI=1S/C28H31NO2/c1-4-26(21-8-6-5-7-9-21)28(23-12-10-22(11-13-23)27-20-31-27)24-14-16-25(17-15-24)30-19-18-29(2)3/h5-17,27H,4,18-20H2,1-3H3/b28-26-
InChIKeyBVGGWZHDSANJOQ-SGEDCAFJSA-N
MW413.56 g/mol
LogP6.07
Rot. Bonds9

About N,N-dimethyl-2-[4-[(Z)-1-[4-(oxiran-2-yl)phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine

N,N-dimethyl-2-[4-[(Z)-1-[4-(oxiran-2-yl)phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine (PubChem CID 14509093) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[(Z)-1-[4-(oxiran-2-yl)phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[(Z)-1-[4-(oxiran-2-yl)phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine
PubChem CID14509093
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC NameN,N-dimethyl-2-[4-[(Z)-1-[4-(oxiran-2-yl)phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine
SMILESCC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(C2CO2)cc1)c1ccccc1
InChIInChI=1S/C28H31NO2/c1-4-26(21-8-6-5-7-9-21)28(23-12-10-22(11-13-23)27-20-31-27)24-14-16-25(17-15-24)30-19-18-29(2)3/h5-17,27H,4,18-20H2,1-3H3/b28-26-
InChIKeyBVGGWZHDSANJOQ-SGEDCAFJSA-N
XLogP6.07
TPSA25.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
CID 123937819
CID 123937819
2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 139774945
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
N,N-dimethyl-2-[4-[(Z)-2-phenyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethoxy)phenyl]but-1-enyl]phenoxy]ethanamine
CID 10816090
2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 177403376
bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride
CID 174812460
N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 14509105
2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 6536897
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol
CID 70684715
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 67476766
3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 67686127

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[(Z)-1-[4-(oxiran-2-yl)phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[(Z)-1-[4-(oxiran-2-yl)phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine (CID 14509093) is N,N-dimethyl-2-[4-[(Z)-1-[4-(oxiran-2-yl)phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[(Z)-1-[4-(oxiran-2-yl)phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[(Z)-1-[4-(oxiran-2-yl)phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine is CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(C2CO2)cc1)c1ccccc1.
What is the InChIKey of N,N-dimethyl-2-[4-[(Z)-1-[4-(oxiran-2-yl)phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine?
The InChIKey is BVGGWZHDSANJOQ-SGEDCAFJSA-N. The full InChI is InChI=1S/C28H31NO2/c1-4-26(21-8-6-5-7-9-21)28(23-12-10-22(11-13-23)27-20-31-27)24-14-16-25(17-15-24)30-19-18-29(2)3/h5-17,27H,4,18-20H2,1-3H3/b28-26-.
What are the key properties of N,N-dimethyl-2-[4-[(Z)-1-[4-(oxiran-2-yl)phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine?
N,N-dimethyl-2-[4-[(Z)-1-[4-(oxiran-2-yl)phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine has a molecular weight of 413.56 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[(Z)-1-[4-(oxiran-2-yl)phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine is sourced from PubChem (CID 14509093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).