2-methyl-5-[[3-(2-methylbut-3-yn-2-yl)-5-(propan-2-ylideneamino)benzoyl]amino]-N-pyridin-3-ylbenzamide

C28H28N4O2 — CID 44572109

IUPAC2-methyl-5-[[3-(2-methylbut-3-yn-2-yl)-5-(propan-2-ylideneamino)benzoyl]amino]-N-pyridin-3-ylbenzamide
SMILESC#CC(C)(C)c1cc(N=C(C)C)cc(C(=O)Nc2ccc(C)c(C(=O)Nc3cccnc3)c2)c1
InChIInChI=1S/C28H28N4O2/c1-7-28(5,6)21-13-20(14-24(15-21)30-18(2)3)26(33)31-22-11-10-19(4)25(16-22)27(34)32-23-9-8-12-29-17-23/h1,8-17H,2-6H3,(H,31,33)(H,32,34)
InChIKeyZWTFPUCJZRCCKV-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.92
Rot. Bonds6

About 2-methyl-5-[[3-(2-methylbut-3-yn-2-yl)-5-(propan-2-ylideneamino)benzoyl]amino]-N-pyridin-3-ylbenzamide

2-methyl-5-[[3-(2-methylbut-3-yn-2-yl)-5-(propan-2-ylideneamino)benzoyl]amino]-N-pyridin-3-ylbenzamide (PubChem CID 44572109) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-methyl-5-[[3-(2-methylbut-3-yn-2-yl)-5-(propan-2-ylideneamino)benzoyl]amino]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name2-methyl-5-[[3-(2-methylbut-3-yn-2-yl)-5-(propan-2-ylideneamino)benzoyl]amino]-N-pyridin-3-ylbenzamide
PubChem CID44572109
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name2-methyl-5-[[3-(2-methylbut-3-yn-2-yl)-5-(propan-2-ylideneamino)benzoyl]amino]-N-pyridin-3-ylbenzamide
SMILESC#CC(C)(C)c1cc(N=C(C)C)cc(C(=O)Nc2ccc(C)c(C(=O)Nc3cccnc3)c2)c1
InChIInChI=1S/C28H28N4O2/c1-7-28(5,6)21-13-20(14-24(15-21)30-18(2)3)26(33)31-22-11-10-19(4)25(16-22)27(34)32-23-9-8-12-29-17-23/h1,8-17H,2-6H3,(H,31,33)(H,32,34)
InChIKeyZWTFPUCJZRCCKV-UHFFFAOYSA-N
XLogP5.92
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-(2-methylbut-3-yn-2-yl)-5-(propan-2-ylideneamino)benzoyl]amino]-N-pyridin-3-ylbenzamide?
The IUPAC name of 2-methyl-5-[[3-(2-methylbut-3-yn-2-yl)-5-(propan-2-ylideneamino)benzoyl]amino]-N-pyridin-3-ylbenzamide (CID 44572109) is 2-methyl-5-[[3-(2-methylbut-3-yn-2-yl)-5-(propan-2-ylideneamino)benzoyl]amino]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 2-methyl-5-[[3-(2-methylbut-3-yn-2-yl)-5-(propan-2-ylideneamino)benzoyl]amino]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 2-methyl-5-[[3-(2-methylbut-3-yn-2-yl)-5-(propan-2-ylideneamino)benzoyl]amino]-N-pyridin-3-ylbenzamide is C#CC(C)(C)c1cc(N=C(C)C)cc(C(=O)Nc2ccc(C)c(C(=O)Nc3cccnc3)c2)c1.
What is the InChIKey of 2-methyl-5-[[3-(2-methylbut-3-yn-2-yl)-5-(propan-2-ylideneamino)benzoyl]amino]-N-pyridin-3-ylbenzamide?
The InChIKey is ZWTFPUCJZRCCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-7-28(5,6)21-13-20(14-24(15-21)30-18(2)3)26(33)31-22-11-10-19(4)25(16-22)27(34)32-23-9-8-12-29-17-23/h1,8-17H,2-6H3,(H,31,33)(H,32,34).
What are the key properties of 2-methyl-5-[[3-(2-methylbut-3-yn-2-yl)-5-(propan-2-ylideneamino)benzoyl]amino]-N-pyridin-3-ylbenzamide?
2-methyl-5-[[3-(2-methylbut-3-yn-2-yl)-5-(propan-2-ylideneamino)benzoyl]amino]-N-pyridin-3-ylbenzamide has a molecular weight of 452.56 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[3-(2-methylbut-3-yn-2-yl)-5-(propan-2-ylideneamino)benzoyl]amino]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 44572109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).