2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide

C28H36N6O3 — CID 44586117

IUPAC2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2cccc(N(C)C)c2)CC1
InChIInChI=1S/C28H36N6O3/c1-32(2)22-9-6-8-21(18-22)31-27-24(10-7-13-29-27)28(36)30-19-23(35)20-33-14-16-34(17-15-33)25-11-4-5-12-26(25)37-3/h4-13,18,23,35H,14-17,19-20H2,1-3H3,(H,29,31)(H,30,36)
InChIKeyVZWPNTOXDXCICB-UHFFFAOYSA-N
MW504.64 g/mol
LogP2.81
Rot. Bonds10

About 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide

2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (PubChem CID 44586117) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
PubChem CID44586117
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Name2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2cccc(N(C)C)c2)CC1
InChIInChI=1S/C28H36N6O3/c1-32(2)22-9-6-8-21(18-22)31-27-24(10-7-13-29-27)28(36)30-19-23(35)20-33-14-16-34(17-15-33)25-11-4-5-12-26(25)37-3/h4-13,18,23,35H,14-17,19-20H2,1-3H3,(H,29,31)(H,30,36)
InChIKeyVZWPNTOXDXCICB-UHFFFAOYSA-N
XLogP2.81
TPSA93.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The IUPAC name of 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (CID 44586117) is 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is COc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2cccc(N(C)C)c2)CC1.
What is the InChIKey of 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The InChIKey is VZWPNTOXDXCICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-32(2)22-9-6-8-21(18-22)31-27-24(10-7-13-29-27)28(36)30-19-23(35)20-33-14-16-34(17-15-33)25-11-4-5-12-26(25)37-3/h4-13,18,23,35H,14-17,19-20H2,1-3H3,(H,29,31)(H,30,36).
What are the key properties of 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide has a molecular weight of 504.64 g/mol, XLogP of 2.81, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 44586117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).