2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid

C25H34N4O4 — CID 83283327

IUPAC2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
SMILESCCOCCCN(C)C1CCN(c2ncc(NC(=O)c3ccc(C)cc3)cc2C(=O)O)CC1
InChIInChI=1S/C25H34N4O4/c1-4-33-15-5-12-28(3)21-10-13-29(14-11-21)23-22(25(31)32)16-20(17-26-23)27-24(30)19-8-6-18(2)7-9-19/h6-9,16-17,21H,4-5,10-15H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyXUOSHGCAWGKSEY-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.67
Rot. Bonds10

About 2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid

2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid (PubChem CID 83283327) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
PubChem CID83283327
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
SMILESCCOCCCN(C)C1CCN(c2ncc(NC(=O)c3ccc(C)cc3)cc2C(=O)O)CC1
InChIInChI=1S/C25H34N4O4/c1-4-33-15-5-12-28(3)21-10-13-29(14-11-21)23-22(25(31)32)16-20(17-26-23)27-24(30)19-8-6-18(2)7-9-19/h6-9,16-17,21H,4-5,10-15H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyXUOSHGCAWGKSEY-UHFFFAOYSA-N
XLogP3.67
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid (CID 83283327) is 2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid is CCOCCCN(C)C1CCN(c2ncc(NC(=O)c3ccc(C)cc3)cc2C(=O)O)CC1.
What is the InChIKey of 2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid?
The InChIKey is XUOSHGCAWGKSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-4-33-15-5-12-28(3)21-10-13-29(14-11-21)23-22(25(31)32)16-20(17-26-23)27-24(30)19-8-6-18(2)7-9-19/h6-9,16-17,21H,4-5,10-15H2,1-3H3,(H,27,30)(H,31,32).
What are the key properties of 2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid?
2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid has a molecular weight of 454.57 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 83283327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).