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

C19H21N3O4 — CID 108956329

IUPACmethyl 3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(=O)Nc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C19H21N3O4/c1-22(2)16-9-7-14(8-10-16)20-17(23)12-18(24)21-15-6-4-5-13(11-15)19(25)26-3/h4-11H,12H2,1-3H3,(H,20,23)(H,21,24)
InChIKeySABJXGOCMUZWDJ-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.51
Rot. Bonds6

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

methyl 3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate (PubChem CID 108956329) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate
PubChem CID108956329
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Namemethyl 3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(=O)Nc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C19H21N3O4/c1-22(2)16-9-7-14(8-10-16)20-17(23)12-18(24)21-15-6-4-5-13(11-15)19(25)26-3/h4-11H,12H2,1-3H3,(H,20,23)(H,21,24)
InChIKeySABJXGOCMUZWDJ-UHFFFAOYSA-N
XLogP2.51
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.51
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'}

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Related Compounds

methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate
CID 108955494
methyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate
CID 108956391
methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956359
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate
CID 108945310
methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate
CID 113176932
methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
CID 108986708
methyl 3-[[ethyl(methyl)carbamoyl]amino]benzoate
CID 78916676
methyl 3-[(2-methylsulfonylacetyl)amino]benzoate
CID 61344209
N'-[4-(dimethylamino)phenyl]-N-(4-methylphenyl)propanediamide
CID 108953119
methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108955199

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate (CID 108956329) is methyl 3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CC(=O)Nc2ccc(N(C)C)cc2)c1.
What is the InChIKey of methyl 3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate?
The InChIKey is SABJXGOCMUZWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-22(2)16-9-7-14(8-10-16)20-17(23)12-18(24)21-15-6-4-5-13(11-15)19(25)26-3/h4-11H,12H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of methyl 3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate?
methyl 3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate has a molecular weight of 355.39 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108956329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).