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

C30H38N4O4 — CID 44586112

IUPACN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C30H38N4O4/c1-4-37-28-10-6-5-9-27(28)34-18-16-33(17-19-34)21-24(35)20-32-29(36)26-8-7-15-31-30(26)38-25-13-11-23(12-14-25)22(2)3/h5-15,22,24,35H,4,16-21H2,1-3H3,(H,32,36)
InChIKeyZEYWMGADROPMQC-UHFFFAOYSA-N
MW518.66 g/mol
LogP4.31
Rot. Bonds11

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

N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide (PubChem CID 44586112) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide
PubChem CID44586112
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC NameN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C30H38N4O4/c1-4-37-28-10-6-5-9-27(28)34-18-16-33(17-19-34)21-24(35)20-32-29(36)26-8-7-15-31-30(26)38-25-13-11-23(12-14-25)22(2)3/h5-15,22,24,35H,4,16-21H2,1-3H3,(H,32,36)
InChIKeyZEYWMGADROPMQC-UHFFFAOYSA-N
XLogP4.31
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide?
The IUPAC name of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide (CID 44586112) is N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide is CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide?
The InChIKey is ZEYWMGADROPMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-4-37-28-10-6-5-9-27(28)34-18-16-33(17-19-34)21-24(35)20-32-29(36)26-8-7-15-31-30(26)38-25-13-11-23(12-14-25)22(2)3/h5-15,22,24,35H,4,16-21H2,1-3H3,(H,32,36).
What are the key properties of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide?
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide has a molecular weight of 518.66 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 44586112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).