2-(3,4-dichlorophenoxy)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide

C27H30Cl2N4O4 — CID 44586107

IUPAC2-(3,4-dichlorophenoxy)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H30Cl2N4O4/c1-2-36-25-8-4-3-7-24(25)33-14-12-32(13-15-33)18-19(34)17-31-26(35)21-6-5-11-30-27(21)37-20-9-10-22(28)23(29)16-20/h3-11,16,19,34H,2,12-15,17-18H2,1H3,(H,31,35)
InChIKeyCDVPZOLKAOOWHP-UHFFFAOYSA-N
MW545.47 g/mol
LogP4.49
Rot. Bonds10

About 2-(3,4-dichlorophenoxy)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide

2-(3,4-dichlorophenoxy)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide (PubChem CID 44586107) has the molecular formula C27H30Cl2N4O4 and a molecular weight of 545.47 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
PubChem CID44586107
Molecular FormulaC27H30Cl2N4O4
Molecular Weight545.47 g/mol
Exact Mass544.16
IUPAC Name2-(3,4-dichlorophenoxy)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H30Cl2N4O4/c1-2-36-25-8-4-3-7-24(25)33-14-12-32(13-15-33)18-19(34)17-31-26(35)21-6-5-11-30-27(21)37-20-9-10-22(28)23(29)16-20/h3-11,16,19,34H,2,12-15,17-18H2,1H3,(H,31,35)
InChIKeyCDVPZOLKAOOWHP-UHFFFAOYSA-N
XLogP4.49
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 54.49
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-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide?
The IUPAC name of 2-(3,4-dichlorophenoxy)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide (CID 44586107) is 2-(3,4-dichlorophenoxy)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide is CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide?
The InChIKey is CDVPZOLKAOOWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O4/c1-2-36-25-8-4-3-7-24(25)33-14-12-32(13-15-33)18-19(34)17-31-26(35)21-6-5-11-30-27(21)37-20-9-10-22(28)23(29)16-20/h3-11,16,19,34H,2,12-15,17-18H2,1H3,(H,31,35).
What are the key properties of 2-(3,4-dichlorophenoxy)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide?
2-(3,4-dichlorophenoxy)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide has a molecular weight of 545.47 g/mol, XLogP of 4.49, 10 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-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide is sourced from PubChem (CID 44586107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).