(E)-3-(4-acetamidophenyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]prop-2-enamide

C23H29N3O2 — CID 39961809

IUPAC(E)-3-(4-acetamidophenyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]prop-2-enamide
SMILESCCc1ccc([C@@H](CNC(=O)/C=C/c2ccc(NC(C)=O)cc2)N(C)C)cc1
InChIInChI=1S/C23H29N3O2/c1-5-18-6-11-20(12-7-18)22(26(3)4)16-24-23(28)15-10-19-8-13-21(14-9-19)25-17(2)27/h6-15,22H,5,16H2,1-4H3,(H,24,28)(H,25,27)/b15-10+/t22-/m1/s1
InChIKeyDIRHIQJTENQAKX-RCJYHZQCSA-N
MW379.50 g/mol
LogP3.64
Rot. Bonds8

About (E)-3-(4-acetamidophenyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]prop-2-enamide

(E)-3-(4-acetamidophenyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]prop-2-enamide (PubChem CID 39961809) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (E)-3-(4-acetamidophenyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-acetamidophenyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]prop-2-enamide
PubChem CID39961809
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(E)-3-(4-acetamidophenyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]prop-2-enamide
SMILESCCc1ccc([C@@H](CNC(=O)/C=C/c2ccc(NC(C)=O)cc2)N(C)C)cc1
InChIInChI=1S/C23H29N3O2/c1-5-18-6-11-20(12-7-18)22(26(3)4)16-24-23(28)15-10-19-8-13-21(14-9-19)25-17(2)27/h6-15,22H,5,16H2,1-4H3,(H,24,28)(H,25,27)/b15-10+/t22-/m1/s1
InChIKeyDIRHIQJTENQAKX-RCJYHZQCSA-N
XLogP3.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 39962305
(E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 39961753
3-(4-ethylphenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055669
3-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide
CID 106166029
5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 82010200
3-(4-ethylphenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112880
(E)-N-[4-(dimethylsulfamoyl)phenyl]-3-(4-ethylphenyl)prop-2-enamide
CID 9328746
3-(4-ethylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide
CID 77024262
(E)-3-(4-ethylphenyl)-N-hydroxyprop-2-enamide;propan-2-one
CID 143411738
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(3-methylphenyl)urea
CID 24528872
3-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]prop-2-enamide
CID 7041597
(E)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 46798301

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetamidophenyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-acetamidophenyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]prop-2-enamide (CID 39961809) is (E)-3-(4-acetamidophenyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-acetamidophenyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-acetamidophenyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]prop-2-enamide is CCc1ccc([C@@H](CNC(=O)/C=C/c2ccc(NC(C)=O)cc2)N(C)C)cc1.
What is the InChIKey of (E)-3-(4-acetamidophenyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]prop-2-enamide?
The InChIKey is DIRHIQJTENQAKX-RCJYHZQCSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-5-18-6-11-20(12-7-18)22(26(3)4)16-24-23(28)15-10-19-8-13-21(14-9-19)25-17(2)27/h6-15,22H,5,16H2,1-4H3,(H,24,28)(H,25,27)/b15-10+/t22-/m1/s1.
What are the key properties of (E)-3-(4-acetamidophenyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]prop-2-enamide?
(E)-3-(4-acetamidophenyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]prop-2-enamide has a molecular weight of 379.50 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetamidophenyl)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 39961809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).