methyl 4-[[6-[(2-phenylacetyl)amino]-3-pyridinyl]amino]benzoate

C21H19N3O3 — CID 113035396

IUPACmethyl 4-[[6-[(2-phenylacetyl)amino]-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(NC(=O)Cc3ccccc3)nc2)cc1
InChIInChI=1S/C21H19N3O3/c1-27-21(26)16-7-9-17(10-8-16)23-18-11-12-19(22-14-18)24-20(25)13-15-5-3-2-4-6-15/h2-12,14,23H,13H2,1H3,(H,22,24,25)
InChIKeyCTLRQPVZCSEDGO-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.79
Rot. Bonds6

About methyl 4-[[6-[(2-phenylacetyl)amino]-3-pyridinyl]amino]benzoate

methyl 4-[[6-[(2-phenylacetyl)amino]-3-pyridinyl]amino]benzoate (PubChem CID 113035396) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl 4-[[6-[(2-phenylacetyl)amino]-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(2-phenylacetyl)amino]-3-pyridinyl]amino]benzoate
PubChem CID113035396
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Namemethyl 4-[[6-[(2-phenylacetyl)amino]-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(NC(=O)Cc3ccccc3)nc2)cc1
InChIInChI=1S/C21H19N3O3/c1-27-21(26)16-7-9-17(10-8-16)23-18-11-12-19(22-14-18)24-20(25)13-15-5-3-2-4-6-15/h2-12,14,23H,13H2,1H3,(H,22,24,25)
InChIKeyCTLRQPVZCSEDGO-UHFFFAOYSA-N
XLogP3.79
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(6-benzamido-3-pyridinyl)amino]benzoate
CID 113035384
N-[5-(4-bromoanilino)-2-pyridinyl]-2-phenylacetamide
CID 113033886
N-[5-[4-(dimethylamino)anilino]-2-pyridinyl]-2-phenylacetamide
CID 113035518
methyl 3-[[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]amino]benzoate
CID 113035333
methyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]benzoate
CID 113035380
methyl 4-[[6-[[2-(4-methylphenyl)acetyl]amino]pyridazin-3-yl]amino]benzoate
CID 113049499
methyl 4-[[5-(butanoylamino)-2-pyridinyl]amino]benzoate
CID 113020725
methyl 4-[4-[[2-(4-methylphenyl)acetyl]amino]anilino]benzoate
CID 112988583
N-[5-(4-ethylanilino)-2-pyridinyl]-2-(3-fluorophenyl)acetamide
CID 113032512
methane;methyl 4-anilinobenzoate
CID 160948347
2-phenyl-N-[5-(1-phenylethylamino)-2-pyridinyl]acetamide
CID 113026808
methyl 4-[[6-[[2-(3-methylphenyl)acetyl]amino]pyridazin-3-yl]amino]benzoate
CID 113049498

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(2-phenylacetyl)amino]-3-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[(2-phenylacetyl)amino]-3-pyridinyl]amino]benzoate (CID 113035396) is methyl 4-[[6-[(2-phenylacetyl)amino]-3-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[(2-phenylacetyl)amino]-3-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[(2-phenylacetyl)amino]-3-pyridinyl]amino]benzoate is COC(=O)c1ccc(Nc2ccc(NC(=O)Cc3ccccc3)nc2)cc1.
What is the InChIKey of methyl 4-[[6-[(2-phenylacetyl)amino]-3-pyridinyl]amino]benzoate?
The InChIKey is CTLRQPVZCSEDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-27-21(26)16-7-9-17(10-8-16)23-18-11-12-19(22-14-18)24-20(25)13-15-5-3-2-4-6-15/h2-12,14,23H,13H2,1H3,(H,22,24,25).
What are the key properties of methyl 4-[[6-[(2-phenylacetyl)amino]-3-pyridinyl]amino]benzoate?
methyl 4-[[6-[(2-phenylacetyl)amino]-3-pyridinyl]amino]benzoate has a molecular weight of 361.40 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(2-phenylacetyl)amino]-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 113035396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).