methyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate

C22H25ClN2O3 — CID 76878789

IUPACmethyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)N(CCN(C)C)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H25ClN2O3/c1-24(2)14-15-25(16-18-6-11-20(23)12-7-18)21(26)13-8-17-4-9-19(10-5-17)22(27)28-3/h4-13H,14-16H2,1-3H3
InChIKeyOGHJABJIFBXRFX-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.73
Rot. Bonds8

About methyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate

methyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 76878789) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is methyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate
PubChem CID76878789
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Namemethyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)N(CCN(C)C)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H25ClN2O3/c1-24(2)14-15-25(16-18-6-11-20(23)12-7-18)21(26)13-8-17-4-9-19(10-5-17)22(27)28-3/h4-13H,14-16H2,1-3H3
InChIKeyOGHJABJIFBXRFX-UHFFFAOYSA-N
XLogP3.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

(E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195946
(E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 60559458
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 54979370
methyl 4-[(E)-3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-3-oxoprop-1-enyl]benzoate
CID 135962334
methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate
CID 76859713
methyl 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate
CID 89368182
methyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate
CID 69299765
methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 134052075
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea
CID 86862868
methyl 3-[3-(4-chlorophenyl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate
CID 72692295
methyl 4-[3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxoprop-1-enyl]benzoate
CID 103598129

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate (CID 76878789) is methyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=CC(=O)N(CCN(C)C)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is OGHJABJIFBXRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-24(2)14-15-25(16-18-6-11-20(23)12-7-18)21(26)13-8-17-4-9-19(10-5-17)22(27)28-3/h4-13H,14-16H2,1-3H3.
What are the key properties of methyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 400.91 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 76878789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).