N-[7-(2-amino-5-phenylanilino)-7-oxoheptyl]pyridine-3-carboxamide

C25H28N4O2 — CID 45137275

IUPACN-[7-(2-amino-5-phenylanilino)-7-oxoheptyl]pyridine-3-carboxamide
SMILESNc1ccc(-c2ccccc2)cc1NC(=O)CCCCCCNC(=O)c1cccnc1
InChIInChI=1S/C25H28N4O2/c26-22-14-13-20(19-9-4-3-5-10-19)17-23(22)29-24(30)12-6-1-2-7-16-28-25(31)21-11-8-15-27-18-21/h3-5,8-11,13-15,17-18H,1-2,6-7,12,16,26H2,(H,28,31)(H,29,30)
InChIKeyRHHVCNXFTABPGD-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.65
Rot. Bonds10

About N-[7-(2-amino-5-phenylanilino)-7-oxoheptyl]pyridine-3-carboxamide

N-[7-(2-amino-5-phenylanilino)-7-oxoheptyl]pyridine-3-carboxamide (PubChem CID 45137275) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[7-(2-amino-5-phenylanilino)-7-oxoheptyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[7-(2-amino-5-phenylanilino)-7-oxoheptyl]pyridine-3-carboxamide
PubChem CID45137275
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC NameN-[7-(2-amino-5-phenylanilino)-7-oxoheptyl]pyridine-3-carboxamide
SMILESNc1ccc(-c2ccccc2)cc1NC(=O)CCCCCCNC(=O)c1cccnc1
InChIInChI=1S/C25H28N4O2/c26-22-14-13-20(19-9-4-3-5-10-19)17-23(22)29-24(30)12-6-1-2-7-16-28-25(31)21-11-8-15-27-18-21/h3-5,8-11,13-15,17-18H,1-2,6-7,12,16,26H2,(H,28,31)(H,29,30)
InChIKeyRHHVCNXFTABPGD-UHFFFAOYSA-N
XLogP4.65
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-(2-amino-5-phenylanilino)-7-oxoheptyl]pyridine-3-carboxamide?
The IUPAC name of N-[7-(2-amino-5-phenylanilino)-7-oxoheptyl]pyridine-3-carboxamide (CID 45137275) is N-[7-(2-amino-5-phenylanilino)-7-oxoheptyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[7-(2-amino-5-phenylanilino)-7-oxoheptyl]pyridine-3-carboxamide?
The canonical SMILES for N-[7-(2-amino-5-phenylanilino)-7-oxoheptyl]pyridine-3-carboxamide is Nc1ccc(-c2ccccc2)cc1NC(=O)CCCCCCNC(=O)c1cccnc1.
What is the InChIKey of N-[7-(2-amino-5-phenylanilino)-7-oxoheptyl]pyridine-3-carboxamide?
The InChIKey is RHHVCNXFTABPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c26-22-14-13-20(19-9-4-3-5-10-19)17-23(22)29-24(30)12-6-1-2-7-16-28-25(31)21-11-8-15-27-18-21/h3-5,8-11,13-15,17-18H,1-2,6-7,12,16,26H2,(H,28,31)(H,29,30).
What are the key properties of N-[7-(2-amino-5-phenylanilino)-7-oxoheptyl]pyridine-3-carboxamide?
N-[7-(2-amino-5-phenylanilino)-7-oxoheptyl]pyridine-3-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-amino-5-phenylanilino)-7-oxoheptyl]pyridine-3-carboxamide is sourced from PubChem (CID 45137275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).