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

C26H28Cl2N4O4 — CID 44586106

IUPAC2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C26H28Cl2N4O4/c1-35-24-7-3-2-6-23(24)32-13-11-31(12-14-32)17-18(33)16-30-25(34)20-5-4-10-29-26(20)36-19-8-9-21(27)22(28)15-19/h2-10,15,18,33H,11-14,16-17H2,1H3,(H,30,34)
InChIKeyDHIRSZVYSXUGQE-UHFFFAOYSA-N
MW531.44 g/mol
LogP4.10
Rot. Bonds9

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

2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (PubChem CID 44586106) has the molecular formula C26H28Cl2N4O4 and a molecular weight of 531.44 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
PubChem CID44586106
Molecular FormulaC26H28Cl2N4O4
Molecular Weight531.44 g/mol
Exact Mass530.15
IUPAC Name2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C26H28Cl2N4O4/c1-35-24-7-3-2-6-23(24)32-13-11-31(12-14-32)17-18(33)16-30-25(34)20-5-4-10-29-26(20)36-19-8-9-21(27)22(28)15-19/h2-10,15,18,33H,11-14,16-17H2,1H3,(H,30,34)
InChIKeyDHIRSZVYSXUGQE-UHFFFAOYSA-N
XLogP4.10
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The IUPAC name of 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (CID 44586106) is 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is COc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The InChIKey is DHIRSZVYSXUGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O4/c1-35-24-7-3-2-6-23(24)32-13-11-31(12-14-32)17-18(33)16-30-25(34)20-5-4-10-29-26(20)36-19-8-9-21(27)22(28)15-19/h2-10,15,18,33H,11-14,16-17H2,1H3,(H,30,34).
What are the key properties of 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide has a molecular weight of 531.44 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 44586106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).