methyl 2-[(2-pyridin-4-yl-4-pyridinyl)methylcarbamoyl]benzoate

C20H17N3O3 — CID 121165433

IUPACmethyl 2-[(2-pyridin-4-yl-4-pyridinyl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)NCc1ccnc(-c2ccncc2)c1
InChIInChI=1S/C20H17N3O3/c1-26-20(25)17-5-3-2-4-16(17)19(24)23-13-14-6-11-22-18(12-14)15-7-9-21-10-8-15/h2-12H,13H2,1H3,(H,23,24)
InChIKeyNVRADNRWBHJGLV-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.86
Rot. Bonds5

About methyl 2-[(2-pyridin-4-yl-4-pyridinyl)methylcarbamoyl]benzoate

methyl 2-[(2-pyridin-4-yl-4-pyridinyl)methylcarbamoyl]benzoate (PubChem CID 121165433) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 2-[(2-pyridin-4-yl-4-pyridinyl)methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-pyridin-4-yl-4-pyridinyl)methylcarbamoyl]benzoate
PubChem CID121165433
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Namemethyl 2-[(2-pyridin-4-yl-4-pyridinyl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)NCc1ccnc(-c2ccncc2)c1
InChIInChI=1S/C20H17N3O3/c1-26-20(25)17-5-3-2-4-16(17)19(24)23-13-14-6-11-22-18(12-14)15-7-9-21-10-8-15/h2-12H,13H2,1H3,(H,23,24)
InChIKeyNVRADNRWBHJGLV-UHFFFAOYSA-N
XLogP2.86
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylsulfanyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 121165300
2,4-dimethyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]benzamide
CID 121165448
4-(2-methoxyethoxy)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]benzamide
CID 121165392
3-(2-methoxyphenyl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 121165473
3-phenyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 121165402
2-oxo-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]chromene-3-carboxamide
CID 121165322
N-[(2-pyridin-4-yl-4-pyridinyl)methyl]quinoline-2-carboxamide
CID 121165463
2-phenyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 121165498
(2S)-2-phenoxy-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]propanamide
CID 129354694
N-[(2-pyridin-4-yl-4-pyridinyl)methyl]furan-3-carboxamide
CID 121018130
N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-2-pyrrol-1-ylacetamide
CID 119100867
3,4-difluoro-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]benzamide
CID 121165286

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-pyridin-4-yl-4-pyridinyl)methylcarbamoyl]benzoate?
The IUPAC name of methyl 2-[(2-pyridin-4-yl-4-pyridinyl)methylcarbamoyl]benzoate (CID 121165433) is methyl 2-[(2-pyridin-4-yl-4-pyridinyl)methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 2-[(2-pyridin-4-yl-4-pyridinyl)methylcarbamoyl]benzoate?
The canonical SMILES for methyl 2-[(2-pyridin-4-yl-4-pyridinyl)methylcarbamoyl]benzoate is COC(=O)c1ccccc1C(=O)NCc1ccnc(-c2ccncc2)c1.
What is the InChIKey of methyl 2-[(2-pyridin-4-yl-4-pyridinyl)methylcarbamoyl]benzoate?
The InChIKey is NVRADNRWBHJGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-26-20(25)17-5-3-2-4-16(17)19(24)23-13-14-6-11-22-18(12-14)15-7-9-21-10-8-15/h2-12H,13H2,1H3,(H,23,24).
What are the key properties of methyl 2-[(2-pyridin-4-yl-4-pyridinyl)methylcarbamoyl]benzoate?
methyl 2-[(2-pyridin-4-yl-4-pyridinyl)methylcarbamoyl]benzoate has a molecular weight of 347.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-pyridin-4-yl-4-pyridinyl)methylcarbamoyl]benzoate is sourced from PubChem (CID 121165433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).