1-(pyridine-3-carbonylamino)propan-2-yl 4-tert-butyl-3-methylbenzoate

C21H26N2O3 — CID 130399773

IUPAC1-(pyridine-3-carbonylamino)propan-2-yl 4-tert-butyl-3-methylbenzoate
SMILESCc1cc(C(=O)OC(C)CNC(=O)c2cccnc2)ccc1C(C)(C)C
InChIInChI=1S/C21H26N2O3/c1-14-11-16(8-9-18(14)21(3,4)5)20(25)26-15(2)12-23-19(24)17-7-6-10-22-13-17/h6-11,13,15H,12H2,1-5H3,(H,23,24)
InChIKeyNGNSOWOTXVOJHS-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.66
Rot. Bonds5

About 1-(pyridine-3-carbonylamino)propan-2-yl 4-tert-butyl-3-methylbenzoate

1-(pyridine-3-carbonylamino)propan-2-yl 4-tert-butyl-3-methylbenzoate (PubChem CID 130399773) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-(pyridine-3-carbonylamino)propan-2-yl 4-tert-butyl-3-methylbenzoate.

Molecular Properties

Compound Name1-(pyridine-3-carbonylamino)propan-2-yl 4-tert-butyl-3-methylbenzoate
PubChem CID130399773
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-(pyridine-3-carbonylamino)propan-2-yl 4-tert-butyl-3-methylbenzoate
SMILESCc1cc(C(=O)OC(C)CNC(=O)c2cccnc2)ccc1C(C)(C)C
InChIInChI=1S/C21H26N2O3/c1-14-11-16(8-9-18(14)21(3,4)5)20(25)26-15(2)12-23-19(24)17-7-6-10-22-13-17/h6-11,13,15H,12H2,1-5H3,(H,23,24)
InChIKeyNGNSOWOTXVOJHS-UHFFFAOYSA-N
XLogP3.66
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(pyridine-3-carbonylamino)propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130386069
N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 39237258
2-methyl-3-(pyridine-3-carbonylamino)propanoic acid
CID 53211442
N-(propan-2-yloxymethyl)pyridine-3-carboxamide
CID 3794279
N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 118210842
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 140896583
3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate
CID 171414103
N-(2-phenylpropyl)pyridine-3-carboxamide
CID 46446505
methyl 2-hydroxy-3-(pyridine-3-carbonylamino)propanoate
CID 103879213
N-[2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 4235481
N-(2-tert-butylphenyl)pyridine-3-carboxamide
CID 1244993
N-[(2S)-2-pyrrolidin-1-ylpropyl]pyridine-3-carboxamide
CID 93157610

Frequently Asked Questions

What is the IUPAC name of 1-(pyridine-3-carbonylamino)propan-2-yl 4-tert-butyl-3-methylbenzoate?
The IUPAC name of 1-(pyridine-3-carbonylamino)propan-2-yl 4-tert-butyl-3-methylbenzoate (CID 130399773) is 1-(pyridine-3-carbonylamino)propan-2-yl 4-tert-butyl-3-methylbenzoate.
What is the SMILES notation for 1-(pyridine-3-carbonylamino)propan-2-yl 4-tert-butyl-3-methylbenzoate?
The canonical SMILES for 1-(pyridine-3-carbonylamino)propan-2-yl 4-tert-butyl-3-methylbenzoate is Cc1cc(C(=O)OC(C)CNC(=O)c2cccnc2)ccc1C(C)(C)C.
What is the InChIKey of 1-(pyridine-3-carbonylamino)propan-2-yl 4-tert-butyl-3-methylbenzoate?
The InChIKey is NGNSOWOTXVOJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14-11-16(8-9-18(14)21(3,4)5)20(25)26-15(2)12-23-19(24)17-7-6-10-22-13-17/h6-11,13,15H,12H2,1-5H3,(H,23,24).
What are the key properties of 1-(pyridine-3-carbonylamino)propan-2-yl 4-tert-butyl-3-methylbenzoate?
1-(pyridine-3-carbonylamino)propan-2-yl 4-tert-butyl-3-methylbenzoate has a molecular weight of 354.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridine-3-carbonylamino)propan-2-yl 4-tert-butyl-3-methylbenzoate is sourced from PubChem (CID 130399773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).