2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylamino]-6-(4-methoxyphenyl)pyridine-3-carbonitrile

C22H29N5O2 — CID 7749480

IUPAC2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylamino]-6-(4-methoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2ccc(C#N)c(NCCCN3CCN(CCO)CC3)n2)cc1
InChIInChI=1S/C22H29N5O2/c1-29-20-6-3-18(4-7-20)21-8-5-19(17-23)22(25-21)24-9-2-10-26-11-13-27(14-12-26)15-16-28/h3-8,28H,2,9-16H2,1H3,(H,24,25)
InChIKeyAISNDZWIEHVSGM-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.04
Rot. Bonds9

About 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylamino]-6-(4-methoxyphenyl)pyridine-3-carbonitrile

2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylamino]-6-(4-methoxyphenyl)pyridine-3-carbonitrile (PubChem CID 7749480) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylamino]-6-(4-methoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylamino]-6-(4-methoxyphenyl)pyridine-3-carbonitrile
PubChem CID7749480
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylamino]-6-(4-methoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2ccc(C#N)c(NCCCN3CCN(CCO)CC3)n2)cc1
InChIInChI=1S/C22H29N5O2/c1-29-20-6-3-18(4-7-20)21-8-5-19(17-23)22(25-21)24-9-2-10-26-11-13-27(14-12-26)15-16-28/h3-8,28H,2,9-16H2,1H3,(H,24,25)
InChIKeyAISNDZWIEHVSGM-UHFFFAOYSA-N
XLogP2.04
TPSA84.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylamino]-6-(4-methoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylamino]-6-(4-methoxyphenyl)pyridine-3-carbonitrile (CID 7749480) is 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylamino]-6-(4-methoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylamino]-6-(4-methoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylamino]-6-(4-methoxyphenyl)pyridine-3-carbonitrile is COc1ccc(-c2ccc(C#N)c(NCCCN3CCN(CCO)CC3)n2)cc1.
What is the InChIKey of 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylamino]-6-(4-methoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is AISNDZWIEHVSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-29-20-6-3-18(4-7-20)21-8-5-19(17-23)22(25-21)24-9-2-10-26-11-13-27(14-12-26)15-16-28/h3-8,28H,2,9-16H2,1H3,(H,24,25).
What are the key properties of 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylamino]-6-(4-methoxyphenyl)pyridine-3-carbonitrile?
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylamino]-6-(4-methoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 395.51 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylamino]-6-(4-methoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 7749480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).