N-[2-[2-[3-[3-(dimethylamino)phenyl]prop-2-enoyl]-4,5-dimethoxyphenyl]ethyl]acetamide

C23H28N2O4 — CID 3723231

IUPACN-[2-[2-[3-[3-(dimethylamino)phenyl]prop-2-enoyl]-4,5-dimethoxyphenyl]ethyl]acetamide
SMILESCOc1cc(CCNC(C)=O)c(C(=O)C=Cc2cccc(N(C)C)c2)cc1OC
InChIInChI=1S/C23H28N2O4/c1-16(26)24-12-11-18-14-22(28-4)23(29-5)15-20(18)21(27)10-9-17-7-6-8-19(13-17)25(2)3/h6-10,13-15H,11-12H2,1-5H3,(H,24,26)
InChIKeyGHAHDFYDKNMKHD-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.34
Rot. Bonds9

About N-[2-[2-[3-[3-(dimethylamino)phenyl]prop-2-enoyl]-4,5-dimethoxyphenyl]ethyl]acetamide

N-[2-[2-[3-[3-(dimethylamino)phenyl]prop-2-enoyl]-4,5-dimethoxyphenyl]ethyl]acetamide (PubChem CID 3723231) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[2-[2-[3-[3-(dimethylamino)phenyl]prop-2-enoyl]-4,5-dimethoxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[3-[3-(dimethylamino)phenyl]prop-2-enoyl]-4,5-dimethoxyphenyl]ethyl]acetamide
PubChem CID3723231
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-[2-[2-[3-[3-(dimethylamino)phenyl]prop-2-enoyl]-4,5-dimethoxyphenyl]ethyl]acetamide
SMILESCOc1cc(CCNC(C)=O)c(C(=O)C=Cc2cccc(N(C)C)c2)cc1OC
InChIInChI=1S/C23H28N2O4/c1-16(26)24-12-11-18-14-22(28-4)23(29-5)15-20(18)21(27)10-9-17-7-6-8-19(13-17)25(2)3/h6-10,13-15H,11-12H2,1-5H3,(H,24,26)
InChIKeyGHAHDFYDKNMKHD-UHFFFAOYSA-N
XLogP3.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[3-(dimethylamino)phenyl]prop-2-enoyl]-4,5-dimethoxyphenyl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[3-[3-(dimethylamino)phenyl]prop-2-enoyl]-4,5-dimethoxyphenyl]ethyl]acetamide (CID 3723231) is N-[2-[2-[3-[3-(dimethylamino)phenyl]prop-2-enoyl]-4,5-dimethoxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[3-[3-(dimethylamino)phenyl]prop-2-enoyl]-4,5-dimethoxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[3-[3-(dimethylamino)phenyl]prop-2-enoyl]-4,5-dimethoxyphenyl]ethyl]acetamide is COc1cc(CCNC(C)=O)c(C(=O)C=Cc2cccc(N(C)C)c2)cc1OC.
What is the InChIKey of N-[2-[2-[3-[3-(dimethylamino)phenyl]prop-2-enoyl]-4,5-dimethoxyphenyl]ethyl]acetamide?
The InChIKey is GHAHDFYDKNMKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-16(26)24-12-11-18-14-22(28-4)23(29-5)15-20(18)21(27)10-9-17-7-6-8-19(13-17)25(2)3/h6-10,13-15H,11-12H2,1-5H3,(H,24,26).
What are the key properties of N-[2-[2-[3-[3-(dimethylamino)phenyl]prop-2-enoyl]-4,5-dimethoxyphenyl]ethyl]acetamide?
N-[2-[2-[3-[3-(dimethylamino)phenyl]prop-2-enoyl]-4,5-dimethoxyphenyl]ethyl]acetamide has a molecular weight of 396.49 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-[3-(dimethylamino)phenyl]prop-2-enoyl]-4,5-dimethoxyphenyl]ethyl]acetamide is sourced from PubChem (CID 3723231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).