methyl 3-[[5-(1-phenylethylcarbamoyl)-3-pyridinyl]amino]benzoate

C22H21N3O3 — CID 109232851

IUPACmethyl 3-[[5-(1-phenylethylcarbamoyl)-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cncc(C(=O)NC(C)c3ccccc3)c2)c1
InChIInChI=1S/C22H21N3O3/c1-15(16-7-4-3-5-8-16)24-21(26)18-12-20(14-23-13-18)25-19-10-6-9-17(11-19)22(27)28-2/h3-15,25H,1-2H3,(H,24,26)
InChIKeySZFHRUMOGUQFQM-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.10
Rot. Bonds6

About methyl 3-[[5-(1-phenylethylcarbamoyl)-3-pyridinyl]amino]benzoate

methyl 3-[[5-(1-phenylethylcarbamoyl)-3-pyridinyl]amino]benzoate (PubChem CID 109232851) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl 3-[[5-(1-phenylethylcarbamoyl)-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(1-phenylethylcarbamoyl)-3-pyridinyl]amino]benzoate
PubChem CID109232851
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Namemethyl 3-[[5-(1-phenylethylcarbamoyl)-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cncc(C(=O)NC(C)c3ccccc3)c2)c1
InChIInChI=1S/C22H21N3O3/c1-15(16-7-4-3-5-8-16)24-21(26)18-12-20(14-23-13-18)25-19-10-6-9-17(11-19)22(27)28-2/h3-15,25H,1-2H3,(H,24,26)
InChIKeySZFHRUMOGUQFQM-UHFFFAOYSA-N
XLogP4.10
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-methoxyanilino)-N-(1-phenylethyl)pyridine-3-carboxamide
CID 109232834
5-(3,4-dichloroanilino)-N-(1-phenylethyl)pyridine-3-carboxamide
CID 109232865
5-(4-chloroanilino)-N-(1-phenylethyl)pyridine-3-carboxamide
CID 109232823
5-(4-bromoanilino)-N-(1-phenylethyl)pyridine-3-carboxamide
CID 109232831
N-(1-phenylethyl)-5-(4-propan-2-yloxyanilino)pyridine-3-carboxamide
CID 109232839
methyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109245797
5-(2,3-dimethylanilino)-N-(1-phenylethyl)pyridine-3-carboxamide
CID 109232809
3-N-(3-methoxyphenyl)-5-N-(1-phenylethyl)pyridine-3,5-dicarboxamide
CID 109105396
methyl 3-[[5-[(3-chlorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109244492
methyl 3-[[5-(3-methoxypropylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109228138
methyl 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109242927
methyl 3-[[5-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109240080

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(1-phenylethylcarbamoyl)-3-pyridinyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(1-phenylethylcarbamoyl)-3-pyridinyl]amino]benzoate (CID 109232851) is methyl 3-[[5-(1-phenylethylcarbamoyl)-3-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(1-phenylethylcarbamoyl)-3-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(1-phenylethylcarbamoyl)-3-pyridinyl]amino]benzoate is COC(=O)c1cccc(Nc2cncc(C(=O)NC(C)c3ccccc3)c2)c1.
What is the InChIKey of methyl 3-[[5-(1-phenylethylcarbamoyl)-3-pyridinyl]amino]benzoate?
The InChIKey is SZFHRUMOGUQFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-15(16-7-4-3-5-8-16)24-21(26)18-12-20(14-23-13-18)25-19-10-6-9-17(11-19)22(27)28-2/h3-15,25H,1-2H3,(H,24,26).
What are the key properties of methyl 3-[[5-(1-phenylethylcarbamoyl)-3-pyridinyl]amino]benzoate?
methyl 3-[[5-(1-phenylethylcarbamoyl)-3-pyridinyl]amino]benzoate has a molecular weight of 375.43 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(1-phenylethylcarbamoyl)-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 109232851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).