N-[2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide

C29H29N3O3 — CID 156906932

IUPACN-[2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCc2ccccc2)c2cccnc2)cc1
InChIInChI=1S/C29H29N3O3/c1-29(2,3)23-13-15-24(16-14-23)32(28(34)25-12-8-18-35-25)26(22-11-7-17-30-20-22)27(33)31-19-21-9-5-4-6-10-21/h4-18,20,26H,19H2,1-3H3,(H,31,33)
InChIKeyGPFAPGKAYCRHKV-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.68
Rot. Bonds7

About N-[2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide

N-[2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide (PubChem CID 156906932) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
PubChem CID156906932
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC NameN-[2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCc2ccccc2)c2cccnc2)cc1
InChIInChI=1S/C29H29N3O3/c1-29(2,3)23-13-15-24(16-14-23)32(28(34)25-12-8-18-35-25)26(22-11-7-17-30-20-22)27(33)31-19-21-9-5-4-6-10-21/h4-18,20,26H,19H2,1-3H3,(H,31,33)
InChIKeyGPFAPGKAYCRHKV-UHFFFAOYSA-N
XLogP5.68
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide?
The IUPAC name of N-[2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide (CID 156906932) is N-[2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide?
The canonical SMILES for N-[2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCc2ccccc2)c2cccnc2)cc1.
What is the InChIKey of N-[2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide?
The InChIKey is GPFAPGKAYCRHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-29(2,3)23-13-15-24(16-14-23)32(28(34)25-12-8-18-35-25)26(22-11-7-17-30-20-22)27(33)31-19-21-9-5-4-6-10-21/h4-18,20,26H,19H2,1-3H3,(H,31,33).
What are the key properties of N-[2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide?
N-[2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide is sourced from PubChem (CID 156906932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).