2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid

C29H32N2O4 — CID 70857388

IUPAC2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid
SMILESCCCCOc1ccc(N2CCCCC2)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C(=O)O
InChIInChI=1S/C29H32N2O4/c1-2-3-18-35-27-15-13-23(31-16-8-5-9-17-31)20-25(27)28(32)30-26-19-22(12-14-24(26)29(33)34)21-10-6-4-7-11-21/h4,6-7,10-15,19-20H,2-3,5,8-9,16-18H2,1H3,(H,30,32)(H,33,34)
InChIKeySJNYMZOCBJNRMF-UHFFFAOYSA-N
MW472.59 g/mol
LogP6.47
Rot. Bonds9

About 2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid

2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid (PubChem CID 70857388) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid.

Molecular Properties

Compound Name2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid
PubChem CID70857388
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid
SMILESCCCCOc1ccc(N2CCCCC2)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C(=O)O
InChIInChI=1S/C29H32N2O4/c1-2-3-18-35-27-15-13-23(31-16-8-5-9-17-31)20-25(27)28(32)30-26-19-22(12-14-24(26)29(33)34)21-10-6-4-7-11-21/h4,6-7,10-15,19-20H,2-3,5,8-9,16-18H2,1H3,(H,30,32)(H,33,34)
InChIKeySJNYMZOCBJNRMF-UHFFFAOYSA-N
XLogP6.47
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-butoxy-5-piperidin-1-ylbenzoate
CID 70668646
2-[(2-hydroxy-5-piperidin-1-ylbenzoyl)amino]-4-(3-methylphenyl)benzoic acid
CID 66990742
4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid
CID 151055921
methyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate
CID 70668649
tert-butyl 2-[(2-hydroxy-4-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoate
CID 58508424
2-butoxy-5-morpholin-4-ylbenzoic acid
CID 70668670
2-[(2-acetyloxy-5-phenylbenzoyl)amino]-4-phenylbenzoic acid
CID 89038090
2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]benzoic acid
CID 89038094
2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid
CID 67456646
2-[[2-methylsulfonyloxy-5-[2-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]ethoxy]benzoyl]amino]-4-phenylbenzoic acid
CID 87227391
2-[(2-carboxybenzoyl)amino]-4-phenylbenzoic acid
CID 167346908
2-[[2-hydroxy-5-(piperidin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid
CID 58508690

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid?
The IUPAC name of 2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid (CID 70857388) is 2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid.
What is the SMILES notation for 2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid?
The canonical SMILES for 2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid is CCCCOc1ccc(N2CCCCC2)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C(=O)O.
What is the InChIKey of 2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid?
The InChIKey is SJNYMZOCBJNRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-2-3-18-35-27-15-13-23(31-16-8-5-9-17-31)20-25(27)28(32)30-26-19-22(12-14-24(26)29(33)34)21-10-6-4-7-11-21/h4,6-7,10-15,19-20H,2-3,5,8-9,16-18H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid?
2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid has a molecular weight of 472.59 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid is sourced from PubChem (CID 70857388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).