dimethyl 2-[[2-(3-formamidopropylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate

C16H19N3O7 — CID 108524431

IUPACdimethyl 2-[[2-(3-formamidopropylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)NCCCNC=O)c1
InChIInChI=1S/C16H19N3O7/c1-25-15(23)10-4-5-11(16(24)26-2)12(8-10)19-14(22)13(21)18-7-3-6-17-9-20/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,20)(H,18,21)(H,19,22)
InChIKeyPYMWMMHOCNNBAX-UHFFFAOYSA-N
MW365.34 g/mol
LogP-0.55
Rot. Bonds8

About dimethyl 2-[[2-(3-formamidopropylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(3-formamidopropylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 108524431) has the molecular formula C16H19N3O7 and a molecular weight of 365.34 g/mol. Its IUPAC name is dimethyl 2-[[2-(3-formamidopropylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(3-formamidopropylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID108524431
Molecular FormulaC16H19N3O7
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Namedimethyl 2-[[2-(3-formamidopropylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)NCCCNC=O)c1
InChIInChI=1S/C16H19N3O7/c1-25-15(23)10-4-5-11(16(24)26-2)12(8-10)19-14(22)13(21)18-7-3-6-17-9-20/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,20)(H,18,21)(H,19,22)
InChIKeyPYMWMMHOCNNBAX-UHFFFAOYSA-N
XLogP-0.55
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze dimethyl 2-[[2-(3-formamidopropylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate 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

dimethyl 2-[[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108517524
N'-(2,5-dimethoxyphenyl)-N-(3-formamidopropyl)oxamide
CID 108511953
dimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate
CID 108518223
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524421
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate
CID 108895118
N'-(2-cyanophenyl)-N-(3-formamidopropyl)oxamide
CID 108501621
dimethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524500
dimethyl 2-[(3,4-dimethylbenzoyl)amino]benzene-1,4-dicarboxylate
CID 4228000
dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 110688899
dimethyl 2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 108521058

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(3-formamidopropylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(3-formamidopropylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate (CID 108524431) is dimethyl 2-[[2-(3-formamidopropylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(3-formamidopropylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(3-formamidopropylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)NCCCNC=O)c1.
What is the InChIKey of dimethyl 2-[[2-(3-formamidopropylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is PYMWMMHOCNNBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O7/c1-25-15(23)10-4-5-11(16(24)26-2)12(8-10)19-14(22)13(21)18-7-3-6-17-9-20/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,20)(H,18,21)(H,19,22).
What are the key properties of dimethyl 2-[[2-(3-formamidopropylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(3-formamidopropylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 365.34 g/mol, XLogP of -0.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(3-formamidopropylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 108524431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).