3-[4-(6-amino-5-methanimidoyl-3-pyridinyl)phenyl]-N-(4-hexyl-3-methylphenyl)butanamide

C29H36N4O — CID 123928261

IUPAC3-[4-(6-amino-5-methanimidoyl-3-pyridinyl)phenyl]-N-(4-hexyl-3-methylphenyl)butanamide
SMILES[H]/N=C/c1cc(-c2ccc(C(C)CC(=O)Nc3ccc(CCCCCC)c(C)c3)cc2)cnc1N
InChIInChI=1S/C29H36N4O/c1-4-5-6-7-8-22-13-14-27(15-20(22)2)33-28(34)16-21(3)23-9-11-24(12-10-23)26-17-25(18-30)29(31)32-19-26/h9-15,17-19,21,30H,4-8,16H2,1-3H3,(H2,31,32)(H,33,34)/b30-18+
InChIKeyKORHNMFUOGPLMB-UXHLAJHPSA-N
MW456.63 g/mol
LogP6.89
Rot. Bonds11

About 3-[4-(6-amino-5-methanimidoyl-3-pyridinyl)phenyl]-N-(4-hexyl-3-methylphenyl)butanamide

3-[4-(6-amino-5-methanimidoyl-3-pyridinyl)phenyl]-N-(4-hexyl-3-methylphenyl)butanamide (PubChem CID 123928261) has the molecular formula C29H36N4O and a molecular weight of 456.63 g/mol. Its IUPAC name is 3-[4-(6-amino-5-methanimidoyl-3-pyridinyl)phenyl]-N-(4-hexyl-3-methylphenyl)butanamide.

Molecular Properties

Compound Name3-[4-(6-amino-5-methanimidoyl-3-pyridinyl)phenyl]-N-(4-hexyl-3-methylphenyl)butanamide
PubChem CID123928261
Molecular FormulaC29H36N4O
Molecular Weight456.63 g/mol
Exact Mass456.29
IUPAC Name3-[4-(6-amino-5-methanimidoyl-3-pyridinyl)phenyl]-N-(4-hexyl-3-methylphenyl)butanamide
SMILES[H]/N=C/c1cc(-c2ccc(C(C)CC(=O)Nc3ccc(CCCCCC)c(C)c3)cc2)cnc1N
InChIInChI=1S/C29H36N4O/c1-4-5-6-7-8-22-13-14-27(15-20(22)2)33-28(34)16-21(3)23-9-11-24(12-10-23)26-17-25(18-30)29(31)32-19-26/h9-15,17-19,21,30H,4-8,16H2,1-3H3,(H2,31,32)(H,33,34)/b30-18+
InChIKeyKORHNMFUOGPLMB-UXHLAJHPSA-N
XLogP6.89
TPSA91.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-amino-5-methanimidoyl-3-pyridinyl)phenyl]-N-(4-hexyl-3-methylphenyl)butanamide?
The IUPAC name of 3-[4-(6-amino-5-methanimidoyl-3-pyridinyl)phenyl]-N-(4-hexyl-3-methylphenyl)butanamide (CID 123928261) is 3-[4-(6-amino-5-methanimidoyl-3-pyridinyl)phenyl]-N-(4-hexyl-3-methylphenyl)butanamide.
What is the SMILES notation for 3-[4-(6-amino-5-methanimidoyl-3-pyridinyl)phenyl]-N-(4-hexyl-3-methylphenyl)butanamide?
The canonical SMILES for 3-[4-(6-amino-5-methanimidoyl-3-pyridinyl)phenyl]-N-(4-hexyl-3-methylphenyl)butanamide is [H]/N=C/c1cc(-c2ccc(C(C)CC(=O)Nc3ccc(CCCCCC)c(C)c3)cc2)cnc1N.
What is the InChIKey of 3-[4-(6-amino-5-methanimidoyl-3-pyridinyl)phenyl]-N-(4-hexyl-3-methylphenyl)butanamide?
The InChIKey is KORHNMFUOGPLMB-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H36N4O/c1-4-5-6-7-8-22-13-14-27(15-20(22)2)33-28(34)16-21(3)23-9-11-24(12-10-23)26-17-25(18-30)29(31)32-19-26/h9-15,17-19,21,30H,4-8,16H2,1-3H3,(H2,31,32)(H,33,34)/b30-18+.
What are the key properties of 3-[4-(6-amino-5-methanimidoyl-3-pyridinyl)phenyl]-N-(4-hexyl-3-methylphenyl)butanamide?
3-[4-(6-amino-5-methanimidoyl-3-pyridinyl)phenyl]-N-(4-hexyl-3-methylphenyl)butanamide has a molecular weight of 456.63 g/mol, XLogP of 6.89, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-amino-5-methanimidoyl-3-pyridinyl)phenyl]-N-(4-hexyl-3-methylphenyl)butanamide is sourced from PubChem (CID 123928261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).