methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate

C15H15N3O3 — CID 110706370

IUPACmethyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCc2ccncc2)c1
InChIInChI=1S/C15H15N3O3/c1-21-14(19)12-3-2-4-13(9-12)18-15(20)17-10-11-5-7-16-8-6-11/h2-9H,10H2,1H3,(H2,17,18,20)
InChIKeyXHMKUCQAIUIQSS-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.19
Rot. Bonds4

About methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate

methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate (PubChem CID 110706370) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
PubChem CID110706370
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Namemethyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCc2ccncc2)c1
InChIInChI=1S/C15H15N3O3/c1-21-14(19)12-3-2-4-13(9-12)18-15(20)17-10-11-5-7-16-8-6-11/h2-9H,10H2,1H3,(H2,17,18,20)
InChIKeyXHMKUCQAIUIQSS-UHFFFAOYSA-N
XLogP2.19
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfanylamino]methyl]benzoate
CID 135231270
methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate
CID 47040078
methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109259338
methyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 39732859
methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzoate
CID 47040079
methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate
CID 108945310
1-[3-(1-hydroxyethyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 61346080
methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate
CID 47040063
methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112860978
methyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate
CID 4524189
1-(4-acetylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 971154
1-[(4-methoxyphenyl)methyl]-3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]urea
CID 1243878

Frequently Asked Questions

What is the IUPAC name of methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate?
The IUPAC name of methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate (CID 110706370) is methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate?
The canonical SMILES for methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate is COC(=O)c1cccc(NC(=O)NCc2ccncc2)c1.
What is the InChIKey of methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate?
The InChIKey is XHMKUCQAIUIQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-21-14(19)12-3-2-4-13(9-12)18-15(20)17-10-11-5-7-16-8-6-11/h2-9H,10H2,1H3,(H2,17,18,20).
What are the key properties of methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate?
methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate has a molecular weight of 285.30 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate is sourced from PubChem (CID 110706370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).