2-amino-4-tert-butyl-N-[2-tert-butyl-3-[5-(tert-butylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]benzamide

C31H42N4O2 — CID 58016201

IUPAC2-amino-4-tert-butyl-N-[2-tert-butyl-3-[5-(tert-butylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]benzamide
SMILESCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3N)c2C(C)(C)C)cc(NC(C)(C)C)c1=O
InChIInChI=1S/C31H42N4O2/c1-29(2,3)20-14-15-22(23(32)17-20)27(36)33-24-13-11-12-21(26(24)30(4,5)6)19-16-25(34-31(7,8)9)28(37)35(10)18-19/h11-18,34H,32H2,1-10H3,(H,33,36)
InChIKeyRFSZFQJYFQWGJS-UHFFFAOYSA-N
MW502.70 g/mol
LogP6.69
Rot. Bonds4

About 2-amino-4-tert-butyl-N-[2-tert-butyl-3-[5-(tert-butylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]benzamide

2-amino-4-tert-butyl-N-[2-tert-butyl-3-[5-(tert-butylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]benzamide (PubChem CID 58016201) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is 2-amino-4-tert-butyl-N-[2-tert-butyl-3-[5-(tert-butylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]benzamide.

Molecular Properties

Compound Name2-amino-4-tert-butyl-N-[2-tert-butyl-3-[5-(tert-butylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]benzamide
PubChem CID58016201
Molecular FormulaC31H42N4O2
Molecular Weight502.70 g/mol
Exact Mass502.33
IUPAC Name2-amino-4-tert-butyl-N-[2-tert-butyl-3-[5-(tert-butylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]benzamide
SMILESCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3N)c2C(C)(C)C)cc(NC(C)(C)C)c1=O
InChIInChI=1S/C31H42N4O2/c1-29(2,3)20-14-15-22(23(32)17-20)27(36)33-24-13-11-12-21(26(24)30(4,5)6)19-16-25(34-31(7,8)9)28(37)35(10)18-19/h11-18,34H,32H2,1-10H3,(H,33,36)
InChIKeyRFSZFQJYFQWGJS-UHFFFAOYSA-N
XLogP6.69
TPSA89.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-tert-butyl-N-[2-tert-butyl-3-[5-(tert-butylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]benzamide?
The IUPAC name of 2-amino-4-tert-butyl-N-[2-tert-butyl-3-[5-(tert-butylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]benzamide (CID 58016201) is 2-amino-4-tert-butyl-N-[2-tert-butyl-3-[5-(tert-butylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]benzamide.
What is the SMILES notation for 2-amino-4-tert-butyl-N-[2-tert-butyl-3-[5-(tert-butylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]benzamide?
The canonical SMILES for 2-amino-4-tert-butyl-N-[2-tert-butyl-3-[5-(tert-butylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]benzamide is Cn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3N)c2C(C)(C)C)cc(NC(C)(C)C)c1=O.
What is the InChIKey of 2-amino-4-tert-butyl-N-[2-tert-butyl-3-[5-(tert-butylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]benzamide?
The InChIKey is RFSZFQJYFQWGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O2/c1-29(2,3)20-14-15-22(23(32)17-20)27(36)33-24-13-11-12-21(26(24)30(4,5)6)19-16-25(34-31(7,8)9)28(37)35(10)18-19/h11-18,34H,32H2,1-10H3,(H,33,36).
What are the key properties of 2-amino-4-tert-butyl-N-[2-tert-butyl-3-[5-(tert-butylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]benzamide?
2-amino-4-tert-butyl-N-[2-tert-butyl-3-[5-(tert-butylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]benzamide has a molecular weight of 502.70 g/mol, XLogP of 6.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-tert-butyl-N-[2-tert-butyl-3-[5-(tert-butylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]benzamide is sourced from PubChem (CID 58016201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).