4-[2-(3-chlorophenyl)ethylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide

C25H28ClN5O2 — CID 25192054

IUPAC4-[2-(3-chlorophenyl)ethylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(NCCc4cccc(Cl)c4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C25H28ClN5O2/c1-30-13-15-31(16-14-30)21-7-5-20(6-8-21)29-25(33)23-22(10-12-28-24(23)32)27-11-9-18-3-2-4-19(26)17-18/h2-8,10,12,17H,9,11,13-16H2,1H3,(H,29,33)(H2,27,28,32)
InChIKeySXHAJJSUWPCOGJ-UHFFFAOYSA-N
MW465.99 g/mol
LogP3.69
Rot. Bonds7

About 4-[2-(3-chlorophenyl)ethylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide

4-[2-(3-chlorophenyl)ethylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 25192054) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)ethylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)ethylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID25192054
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC Name4-[2-(3-chlorophenyl)ethylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(NCCc4cccc(Cl)c4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C25H28ClN5O2/c1-30-13-15-31(16-14-30)21-7-5-20(6-8-21)29-25(33)23-22(10-12-28-24(23)32)27-11-9-18-3-2-4-19(26)17-18/h2-8,10,12,17H,9,11,13-16H2,1H3,(H,29,33)(H2,27,28,32)
InChIKeySXHAJJSUWPCOGJ-UHFFFAOYSA-N
XLogP3.69
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)ethylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 4-[2-(3-chlorophenyl)ethylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide (CID 25192054) is 4-[2-(3-chlorophenyl)ethylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 4-[2-(3-chlorophenyl)ethylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 4-[2-(3-chlorophenyl)ethylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide is CN1CCN(c2ccc(NC(=O)c3c(NCCc4cccc(Cl)c4)cc[nH]c3=O)cc2)CC1.
What is the InChIKey of 4-[2-(3-chlorophenyl)ethylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is SXHAJJSUWPCOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2/c1-30-13-15-31(16-14-30)21-7-5-20(6-8-21)29-25(33)23-22(10-12-28-24(23)32)27-11-9-18-3-2-4-19(26)17-18/h2-8,10,12,17H,9,11,13-16H2,1H3,(H,29,33)(H2,27,28,32).
What are the key properties of 4-[2-(3-chlorophenyl)ethylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide?
4-[2-(3-chlorophenyl)ethylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 465.99 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)ethylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 25192054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).