N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide

C29H32N2O3 — CID 69215253

IUPACN-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)C=Cc2cc(-c3cc(C)cc(C)c3)ccc2OCCN(C)C)c1
InChIInChI=1S/C29H32N2O3/c1-20-15-21(2)17-26(16-20)23-10-12-29(34-14-13-31(4)5)25(18-23)9-11-28(33)24-7-6-8-27(19-24)30-22(3)32/h6-12,15-19H,13-14H2,1-5H3,(H,30,32)
InChIKeyDLVBCOGFXLPQCJ-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.77
Rot. Bonds9

About N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide

N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide (PubChem CID 69215253) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide
PubChem CID69215253
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC NameN-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)C=Cc2cc(-c3cc(C)cc(C)c3)ccc2OCCN(C)C)c1
InChIInChI=1S/C29H32N2O3/c1-20-15-21(2)17-26(16-20)23-10-12-29(34-14-13-31(4)5)25(18-23)9-11-28(33)24-7-6-8-27(19-24)30-22(3)32/h6-12,15-19H,13-14H2,1-5H3,(H,30,32)
InChIKeyDLVBCOGFXLPQCJ-UHFFFAOYSA-N
XLogP5.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 69218021
(E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 11238797
(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
CID 11786490
3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 69218969
2-(dimethylamino)-N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(2-methylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide
CID 69218995
(E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 11399261
1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
CID 69216160
(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[2-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
CID 11157707
1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
CID 68745255
(E)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]prop-2-en-1-one
CID 10458803
3-(4-aminophenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
CID 69217555
N-[3-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858788

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide (CID 69215253) is N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide is CC(=O)Nc1cccc(C(=O)C=Cc2cc(-c3cc(C)cc(C)c3)ccc2OCCN(C)C)c1.
What is the InChIKey of N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide?
The InChIKey is DLVBCOGFXLPQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-20-15-21(2)17-26(16-20)23-10-12-29(34-14-13-31(4)5)25(18-23)9-11-28(33)24-7-6-8-27(19-24)30-22(3)32/h6-12,15-19H,13-14H2,1-5H3,(H,30,32).
What are the key properties of N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide?
N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide has a molecular weight of 456.59 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 69215253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).