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

C28H35N5O4 — CID 44586127

IUPACN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyanilino)pyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccccc2OC)CC1
InChIInChI=1S/C28H35N5O4/c1-3-37-26-13-7-5-11-24(26)33-17-15-32(16-18-33)20-21(34)19-30-28(35)22-9-8-14-29-27(22)31-23-10-4-6-12-25(23)36-2/h4-14,21,34H,3,15-20H2,1-2H3,(H,29,31)(H,30,35)
InChIKeyWFLSFJRUKOZSOW-UHFFFAOYSA-N
MW505.62 g/mol
LogP3.15
Rot. Bonds11

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

N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyanilino)pyridine-3-carboxamide (PubChem CID 44586127) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyanilino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyanilino)pyridine-3-carboxamide
PubChem CID44586127
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC NameN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyanilino)pyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccccc2OC)CC1
InChIInChI=1S/C28H35N5O4/c1-3-37-26-13-7-5-11-24(26)33-17-15-32(16-18-33)20-21(34)19-30-28(35)22-9-8-14-29-27(22)31-23-10-4-6-12-25(23)36-2/h4-14,21,34H,3,15-20H2,1-2H3,(H,29,31)(H,30,35)
InChIKeyWFLSFJRUKOZSOW-UHFFFAOYSA-N
XLogP3.15
TPSA99.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyanilino)pyridine-3-carboxamide?
The IUPAC name of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyanilino)pyridine-3-carboxamide (CID 44586127) is N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyanilino)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyanilino)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyanilino)pyridine-3-carboxamide is CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccccc2OC)CC1.
What is the InChIKey of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyanilino)pyridine-3-carboxamide?
The InChIKey is WFLSFJRUKOZSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-3-37-26-13-7-5-11-24(26)33-17-15-32(16-18-33)20-21(34)19-30-28(35)22-9-8-14-29-27(22)31-23-10-4-6-12-25(23)36-2/h4-14,21,34H,3,15-20H2,1-2H3,(H,29,31)(H,30,35).
What are the key properties of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyanilino)pyridine-3-carboxamide?
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyanilino)pyridine-3-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyanilino)pyridine-3-carboxamide is sourced from PubChem (CID 44586127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).