methyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate

C21H19N3O4 — CID 11559871

IUPACmethyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2ncccc2OCc2ccccc2)c1
InChIInChI=1S/C21H19N3O4/c1-27-20(25)16-9-5-10-17(13-16)23-21(26)24-19-18(11-6-12-22-19)28-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H2,22,23,24,26)
InChIKeyAYOOROAHMSHPEO-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.09
Rot. Bonds6

About methyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate

methyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate (PubChem CID 11559871) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate
PubChem CID11559871
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Namemethyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2ncccc2OCc2ccccc2)c1
InChIInChI=1S/C21H19N3O4/c1-27-20(25)16-9-5-10-17(13-16)23-21(26)24-19-18(11-6-12-22-19)28-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H2,22,23,24,26)
InChIKeyAYOOROAHMSHPEO-UHFFFAOYSA-N
XLogP4.09
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate?
The IUPAC name of methyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate (CID 11559871) is methyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate?
The canonical SMILES for methyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)Nc2ncccc2OCc2ccccc2)c1.
What is the InChIKey of methyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate?
The InChIKey is AYOOROAHMSHPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-27-20(25)16-9-5-10-17(13-16)23-21(26)24-19-18(11-6-12-22-19)28-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H2,22,23,24,26).
What are the key properties of methyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate?
methyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate has a molecular weight of 377.40 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate is sourced from PubChem (CID 11559871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).