2-[2-[4-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enoyl]phenyl]ethylidene]-N,N,N',N'-tetramethylpropanediamide

C26H30N2O5 — CID 70015525

IUPAC2-[2-[4-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enoyl]phenyl]ethylidene]-N,N,N',N'-tetramethylpropanediamide
SMILESCOc1cccc(OC)c1/C=C/C(=O)c1ccc(CC=C(C(=O)N(C)C)C(=O)N(C)C)cc1
InChIInChI=1S/C26H30N2O5/c1-27(2)25(30)21(26(31)28(3)4)15-12-18-10-13-19(14-11-18)22(29)17-16-20-23(32-5)8-7-9-24(20)33-6/h7-11,13-17H,12H2,1-6H3/b17-16+
InChIKeyQQEYBAMSUNOQCM-WUKNDPDISA-N
MW450.54 g/mol
LogP3.25
Rot. Bonds9

About 2-[2-[4-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enoyl]phenyl]ethylidene]-N,N,N',N'-tetramethylpropanediamide

2-[2-[4-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enoyl]phenyl]ethylidene]-N,N,N',N'-tetramethylpropanediamide (PubChem CID 70015525) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[2-[4-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enoyl]phenyl]ethylidene]-N,N,N',N'-tetramethylpropanediamide.

Molecular Properties

Compound Name2-[2-[4-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enoyl]phenyl]ethylidene]-N,N,N',N'-tetramethylpropanediamide
PubChem CID70015525
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name2-[2-[4-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enoyl]phenyl]ethylidene]-N,N,N',N'-tetramethylpropanediamide
SMILESCOc1cccc(OC)c1/C=C/C(=O)c1ccc(CC=C(C(=O)N(C)C)C(=O)N(C)C)cc1
InChIInChI=1S/C26H30N2O5/c1-27(2)25(30)21(26(31)28(3)4)15-12-18-10-13-19(14-11-18)22(29)17-16-20-23(32-5)8-7-9-24(20)33-6/h7-11,13-17H,12H2,1-6H3/b17-16+
InChIKeyQQEYBAMSUNOQCM-WUKNDPDISA-N
XLogP3.25
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,6-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 10615963
4-[(E)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-enoyl]-N,N-dimethylbenzamide
CID 18178089
N-benzyl-3-(2,6-dimethoxyphenyl)-N-methylprop-2-enamide
CID 5037434
(E)-3-(2,6-dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 16754161
(E)-3-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-en-1-one
CID 9448295
(E)-1-(2,6-diethoxyphenyl)-3-(2,6-dimethoxyphenyl)prop-2-en-1-one
CID 24828195
1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 70156537
[2-methoxy-6-(3-oxo-3-phenylprop-1-enyl)phenyl] N,N-dimethylcarbamate
CID 4901706
3-(2,6-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-ene-1-thione
CID 54227661
(E)-3-(2-methoxynaphthalen-1-yl)-1-phenylprop-2-en-1-one
CID 5351689
1-(4-aminophenyl)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 54452289
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enoyl]phenyl]ethylidene]-N,N,N',N'-tetramethylpropanediamide?
The IUPAC name of 2-[2-[4-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enoyl]phenyl]ethylidene]-N,N,N',N'-tetramethylpropanediamide (CID 70015525) is 2-[2-[4-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enoyl]phenyl]ethylidene]-N,N,N',N'-tetramethylpropanediamide.
What is the SMILES notation for 2-[2-[4-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enoyl]phenyl]ethylidene]-N,N,N',N'-tetramethylpropanediamide?
The canonical SMILES for 2-[2-[4-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enoyl]phenyl]ethylidene]-N,N,N',N'-tetramethylpropanediamide is COc1cccc(OC)c1/C=C/C(=O)c1ccc(CC=C(C(=O)N(C)C)C(=O)N(C)C)cc1.
What is the InChIKey of 2-[2-[4-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enoyl]phenyl]ethylidene]-N,N,N',N'-tetramethylpropanediamide?
The InChIKey is QQEYBAMSUNOQCM-WUKNDPDISA-N. The full InChI is InChI=1S/C26H30N2O5/c1-27(2)25(30)21(26(31)28(3)4)15-12-18-10-13-19(14-11-18)22(29)17-16-20-23(32-5)8-7-9-24(20)33-6/h7-11,13-17H,12H2,1-6H3/b17-16+.
What are the key properties of 2-[2-[4-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enoyl]phenyl]ethylidene]-N,N,N',N'-tetramethylpropanediamide?
2-[2-[4-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enoyl]phenyl]ethylidene]-N,N,N',N'-tetramethylpropanediamide has a molecular weight of 450.54 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enoyl]phenyl]ethylidene]-N,N,N',N'-tetramethylpropanediamide is sourced from PubChem (CID 70015525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).