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

C22H21N3O4 — CID 11531251

IUPACethyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Nc2ncccc2OCc2ccccc2)c1
InChIInChI=1S/C22H21N3O4/c1-2-28-21(26)17-10-6-11-18(14-17)24-22(27)25-20-19(12-7-13-23-20)29-15-16-8-4-3-5-9-16/h3-14H,2,15H2,1H3,(H2,23,24,25,27)
InChIKeySANNIOQAIFBYQZ-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.48
Rot. Bonds7

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

ethyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate (PubChem CID 11531251) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is ethyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate
PubChem CID11531251
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Nameethyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Nc2ncccc2OCc2ccccc2)c1
InChIInChI=1S/C22H21N3O4/c1-2-28-21(26)17-10-6-11-18(14-17)24-22(27)25-20-19(12-7-13-23-20)29-15-16-8-4-3-5-9-16/h3-14H,2,15H2,1H3,(H2,23,24,25,27)
InChIKeySANNIOQAIFBYQZ-UHFFFAOYSA-N
XLogP4.48
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate?
The IUPAC name of ethyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate (CID 11531251) is ethyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate.
What is the SMILES notation for ethyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate?
The canonical SMILES for ethyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)Nc2ncccc2OCc2ccccc2)c1.
What is the InChIKey of ethyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate?
The InChIKey is SANNIOQAIFBYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-2-28-21(26)17-10-6-11-18(14-17)24-22(27)25-20-19(12-7-13-23-20)29-15-16-8-4-3-5-9-16/h3-14H,2,15H2,1H3,(H2,23,24,25,27).
What are the key properties of ethyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate?
ethyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate has a molecular weight of 391.43 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoate is sourced from PubChem (CID 11531251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).