tert-butyl 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoate

C21H26N2O3 — CID 90303373

IUPACtert-butyl 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoate
SMILESCc1cccc(NC(=O)c2ccc(C(C)C)cc2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H26N2O3/c1-13(2)15-10-11-16(17(12-15)20(25)26-21(4,5)6)19(24)23-18-9-7-8-14(3)22-18/h7-13H,1-6H3,(H,22,23,24)
InChIKeyJGPZYFKUNAHUKJ-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.72
Rot. Bonds4

About tert-butyl 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoate

tert-butyl 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoate (PubChem CID 90303373) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoate
PubChem CID90303373
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nametert-butyl 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoate
SMILESCc1cccc(NC(=O)c2ccc(C(C)C)cc2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H26N2O3/c1-13(2)15-10-11-16(17(12-15)20(25)26-21(4,5)6)19(24)23-18-9-7-8-14(3)22-18/h7-13H,1-6H3,(H,22,23,24)
InChIKeyJGPZYFKUNAHUKJ-UHFFFAOYSA-N
XLogP4.72
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate
CID 90303364
propan-2-yl 4,5-dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate
CID 90303117
methyl 3-[(6-methyl-2-pyridinyl)carbamoyl]benzoate
CID 108799748
1-(6-methyl-2-pyridinyl)-3-(4-propan-2-ylphenyl)urea
CID 6465275
5-chloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid
CID 72947279
N-(6-methyl-2-pyridinyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5059127
tert-butyl 4-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate
CID 90303366
6-bromo-N-(6-methyl-2-pyridinyl)-2-(4-propan-2-ylphenyl)iminochromene-3-carboxamide
CID 51367342
2-acetamido-N-(6-methyl-2-pyridinyl)benzamide
CID 3354177
4-chloro-6-methyl-N-(6-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 81225554
2-chloro-5-iodo-N-(6-methyl-2-pyridinyl)benzamide
CID 1347930
tert-butyl N-[(2S)-1-[(6-bromo-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate
CID 130325015

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoate?
The IUPAC name of tert-butyl 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoate (CID 90303373) is tert-butyl 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoate.
What is the SMILES notation for tert-butyl 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoate?
The canonical SMILES for tert-butyl 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoate is Cc1cccc(NC(=O)c2ccc(C(C)C)cc2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoate?
The InChIKey is JGPZYFKUNAHUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-13(2)15-10-11-16(17(12-15)20(25)26-21(4,5)6)19(24)23-18-9-7-8-14(3)22-18/h7-13H,1-6H3,(H,22,23,24).
What are the key properties of tert-butyl 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoate?
tert-butyl 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoate has a molecular weight of 354.45 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoate is sourced from PubChem (CID 90303373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).