methyl 4-[[4-(5-pentyl-2-pyridinyl)benzoyl]amino]benzoate

C25H26N2O3 — CID 5025025

IUPACmethyl 4-[[4-(5-pentyl-2-pyridinyl)benzoyl]amino]benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)Nc3ccc(C(=O)OC)cc3)cc2)nc1
InChIInChI=1S/C25H26N2O3/c1-3-4-5-6-18-7-16-23(26-17-18)19-8-10-20(11-9-19)24(28)27-22-14-12-21(13-15-22)25(29)30-2/h7-17H,3-6H2,1-2H3,(H,27,28)
InChIKeyLNPWYIPPFVBAIN-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.52
Rot. Bonds8

About methyl 4-[[4-(5-pentyl-2-pyridinyl)benzoyl]amino]benzoate

methyl 4-[[4-(5-pentyl-2-pyridinyl)benzoyl]amino]benzoate (PubChem CID 5025025) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl 4-[[4-(5-pentyl-2-pyridinyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(5-pentyl-2-pyridinyl)benzoyl]amino]benzoate
PubChem CID5025025
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Namemethyl 4-[[4-(5-pentyl-2-pyridinyl)benzoyl]amino]benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)Nc3ccc(C(=O)OC)cc3)cc2)nc1
InChIInChI=1S/C25H26N2O3/c1-3-4-5-6-18-7-16-23(26-17-18)19-8-10-20(11-9-19)24(28)27-22-14-12-21(13-15-22)25(29)30-2/h7-17H,3-6H2,1-2H3,(H,27,28)
InChIKeyLNPWYIPPFVBAIN-UHFFFAOYSA-N
XLogP5.52
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(5-pentyl-2-pyridinyl)benzoyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(5-pentyl-2-pyridinyl)benzoyl]amino]benzoate (CID 5025025) is methyl 4-[[4-(5-pentyl-2-pyridinyl)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(5-pentyl-2-pyridinyl)benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(5-pentyl-2-pyridinyl)benzoyl]amino]benzoate is CCCCCc1ccc(-c2ccc(C(=O)Nc3ccc(C(=O)OC)cc3)cc2)nc1.
What is the InChIKey of methyl 4-[[4-(5-pentyl-2-pyridinyl)benzoyl]amino]benzoate?
The InChIKey is LNPWYIPPFVBAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-3-4-5-6-18-7-16-23(26-17-18)19-8-10-20(11-9-19)24(28)27-22-14-12-21(13-15-22)25(29)30-2/h7-17H,3-6H2,1-2H3,(H,27,28).
What are the key properties of methyl 4-[[4-(5-pentyl-2-pyridinyl)benzoyl]amino]benzoate?
methyl 4-[[4-(5-pentyl-2-pyridinyl)benzoyl]amino]benzoate has a molecular weight of 402.49 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(5-pentyl-2-pyridinyl)benzoyl]amino]benzoate is sourced from PubChem (CID 5025025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).