methyl 3-[3-[3-(dimethylamino)propylamino]propanoylamino]benzoate

C16H25N3O3 — CID 109017143

IUPACmethyl 3-[3-[3-(dimethylamino)propylamino]propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCNCCCN(C)C)c1
InChIInChI=1S/C16H25N3O3/c1-19(2)11-5-9-17-10-8-15(20)18-14-7-4-6-13(12-14)16(21)22-3/h4,6-7,12,17H,5,8-11H2,1-3H3,(H,18,20)
InChIKeyYTAYHTMPIGLYQK-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.34
Rot. Bonds9

About methyl 3-[3-[3-(dimethylamino)propylamino]propanoylamino]benzoate

methyl 3-[3-[3-(dimethylamino)propylamino]propanoylamino]benzoate (PubChem CID 109017143) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl 3-[3-[3-(dimethylamino)propylamino]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[3-(dimethylamino)propylamino]propanoylamino]benzoate
PubChem CID109017143
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Namemethyl 3-[3-[3-(dimethylamino)propylamino]propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCNCCCN(C)C)c1
InChIInChI=1S/C16H25N3O3/c1-19(2)11-5-9-17-10-8-15(20)18-14-7-4-6-13(12-14)16(21)22-3/h4,6-7,12,17H,5,8-11H2,1-3H3,(H,18,20)
InChIKeyYTAYHTMPIGLYQK-UHFFFAOYSA-N
XLogP1.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-(pentylamino)propanoylamino]benzoate
CID 109032285
methyl 3-[[4-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate
CID 109045824
methyl 3-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate
CID 109053241
methyl 3-(decanoylamino)benzoate
CID 142485980
N-(4-acetylphenyl)-3-[3-(dimethylamino)propylamino]propanamide
CID 109017139
methyl 3-[3-(furan-2-ylmethylamino)propanoylamino]benzoate
CID 109018697
N-(3-acetylphenyl)-3-(pentylamino)propanamide
CID 109032280
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-(4-benzamidobutanoylamino)benzoate
CID 39769177
methyl 3-[3-(2,5-dimethylphenoxy)propanoylamino]benzoate
CID 26240710
N-(1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)propylamino]propanamide
CID 109017161
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[3-(dimethylamino)propylamino]propanoylamino]benzoate?
The IUPAC name of methyl 3-[3-[3-(dimethylamino)propylamino]propanoylamino]benzoate (CID 109017143) is methyl 3-[3-[3-(dimethylamino)propylamino]propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-[3-(dimethylamino)propylamino]propanoylamino]benzoate?
The canonical SMILES for methyl 3-[3-[3-(dimethylamino)propylamino]propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCNCCCN(C)C)c1.
What is the InChIKey of methyl 3-[3-[3-(dimethylamino)propylamino]propanoylamino]benzoate?
The InChIKey is YTAYHTMPIGLYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-19(2)11-5-9-17-10-8-15(20)18-14-7-4-6-13(12-14)16(21)22-3/h4,6-7,12,17H,5,8-11H2,1-3H3,(H,18,20).
What are the key properties of methyl 3-[3-[3-(dimethylamino)propylamino]propanoylamino]benzoate?
methyl 3-[3-[3-(dimethylamino)propylamino]propanoylamino]benzoate has a molecular weight of 307.39 g/mol, XLogP of 1.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[3-(dimethylamino)propylamino]propanoylamino]benzoate is sourced from PubChem (CID 109017143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).