methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzoate

C17H20N4O3 — CID 47040079

IUPACmethyl 3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCc2cccnc2N(C)C)c1
InChIInChI=1S/C17H20N4O3/c1-21(2)15-13(7-5-9-18-15)11-19-17(23)20-14-8-4-6-12(10-14)16(22)24-3/h4-10H,11H2,1-3H3,(H2,19,20,23)
InChIKeyKVWYMALECQLCPH-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.26
Rot. Bonds5

About methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzoate

methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzoate (PubChem CID 47040079) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzoate
PubChem CID47040079
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Namemethyl 3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCc2cccnc2N(C)C)c1
InChIInChI=1S/C17H20N4O3/c1-21(2)15-13(7-5-9-18-15)11-19-17(23)20-14-8-4-6-12(10-14)16(22)24-3/h4-10H,11H2,1-3H3,(H2,19,20,23)
InChIKeyKVWYMALECQLCPH-UHFFFAOYSA-N
XLogP2.26
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[3-(2-methoxyethoxymethyl)phenyl]urea
CID 55820188
methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate
CID 47040063
methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 110706370
N-[3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-4-methylphenyl]-2-methylpropanamide
CID 47041615
methyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate
CID 4524189
methyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 39732859
methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
CID 3591060
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methoxy-4-methylbenzamide
CID 42195214
methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate
CID 47040078
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 94029130
methyl 3-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate
CID 108985074
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzoate?
The IUPAC name of methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzoate (CID 47040079) is methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NCc2cccnc2N(C)C)c1.
What is the InChIKey of methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzoate?
The InChIKey is KVWYMALECQLCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-21(2)15-13(7-5-9-18-15)11-19-17(23)20-14-8-4-6-12(10-14)16(22)24-3/h4-10H,11H2,1-3H3,(H2,19,20,23).
What are the key properties of methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzoate?
methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzoate has a molecular weight of 328.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 47040079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).