N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-3,3-dimethyl-2-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C37H47NO9 — CID 117067905

IUPACN,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-3,3-dimethyl-2-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCOc1ccc(/C(=C(\c2ccccc2)C(C)(C)C)c2ccc(OC)cc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C31H39NO2.C6H8O7/c1-7-32(8-2)22-23-34-28-20-16-25(17-21-28)29(24-14-18-27(33-6)19-15-24)30(31(3,4)5)26-12-10-9-11-13-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-21H,7-8,22-23H2,1-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b30-29+;
InChIKeyUVGWEKBBWIHLDK-BXGDTPBJSA-N
MW649.78 g/mol
LogP6.17
Rot. Bonds15

About N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-3,3-dimethyl-2-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-3,3-dimethyl-2-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 117067905) has the molecular formula C37H47NO9 and a molecular weight of 649.78 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-3,3-dimethyl-2-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-3,3-dimethyl-2-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID117067905
Molecular FormulaC37H47NO9
Molecular Weight649.78 g/mol
Exact Mass649.33
IUPAC NameN,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-3,3-dimethyl-2-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCOc1ccc(/C(=C(\c2ccccc2)C(C)(C)C)c2ccc(OC)cc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C31H39NO2.C6H8O7/c1-7-32(8-2)22-23-34-28-20-16-25(17-21-28)29(24-14-18-27(33-6)19-15-24)30(31(3,4)5)26-12-10-9-11-13-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-21H,7-8,22-23H2,1-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b30-29+;
InChIKeyUVGWEKBBWIHLDK-BXGDTPBJSA-N
XLogP6.17
TPSA153.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.78
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-3,3-dimethyl-2-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid 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-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen
CID 159690868
2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 71314728
4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 131720338
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;methane
CID 159792063
3-[3-[(E)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]carbonyl-3-hydroxypentanedioic acid
CID 163928618
2-[4-[(Z)-1,2-diphenylprop-1-enyl]phenoxy]-N,N-diethylethanamine
CID 145071342
5-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]-2-methoxyphenol
CID 90213605
2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide
CID 157036879
1-[2-[2-(diethylamino)ethoxy]phenoxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 3064935
3-[4-[2-(diethylamino)ethoxy]phenyl]-2,3-diphenylprop-2-en-1-amine
CID 54115203
2-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)-1-phenylethanol
CID 21128725
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-methoxy-N-methylbenzamide
CID 70967812

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-3,3-dimethyl-2-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-3,3-dimethyl-2-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 117067905) is N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-3,3-dimethyl-2-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-3,3-dimethyl-2-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-3,3-dimethyl-2-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN(CC)CCOc1ccc(/C(=C(\c2ccccc2)C(C)(C)C)c2ccc(OC)cc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-3,3-dimethyl-2-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is UVGWEKBBWIHLDK-BXGDTPBJSA-N. The full InChI is InChI=1S/C31H39NO2.C6H8O7/c1-7-32(8-2)22-23-34-28-20-16-25(17-21-28)29(24-14-18-27(33-6)19-15-24)30(31(3,4)5)26-12-10-9-11-13-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-21H,7-8,22-23H2,1-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b30-29+;.
What are the key properties of N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-3,3-dimethyl-2-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-3,3-dimethyl-2-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 649.78 g/mol, XLogP of 6.17, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-3,3-dimethyl-2-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 117067905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).