methyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate

C19H20ClN3O4 — CID 108956391

IUPACmethyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CC(=O)Nc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C19H20ClN3O4/c1-23(2)14-7-5-13(6-8-14)21-17(24)11-18(25)22-16-10-12(19(26)27-3)4-9-15(16)20/h4-10H,11H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyLILZDVAJUKNMIS-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.16
Rot. Bonds6

About methyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate

methyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate (PubChem CID 108956391) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is methyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate
PubChem CID108956391
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Namemethyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CC(=O)Nc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C19H20ClN3O4/c1-23(2)14-7-5-13(6-8-14)21-17(24)11-18(25)22-16-10-12(19(26)27-3)4-9-15(16)20/h4-10H,11H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyLILZDVAJUKNMIS-UHFFFAOYSA-N
XLogP3.16
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate
CID 108956329
dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524421
methyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956377
methyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 108987036
methyl 3-[[2-(4-acetylanilino)acetyl]amino]-4-chlorobenzoate
CID 109009875
methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate
CID 108995150
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate
CID 108986502
methyl 3-[(2-anilinoacetyl)amino]-4-chlorobenzoate
CID 109007110
methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942636
methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112687194
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate (CID 108956391) is methyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CC(=O)Nc2ccc(N(C)C)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate?
The InChIKey is LILZDVAJUKNMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-23(2)14-7-5-13(6-8-14)21-17(24)11-18(25)22-16-10-12(19(26)27-3)4-9-15(16)20/h4-10H,11H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of methyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate?
methyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate has a molecular weight of 389.84 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108956391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).