N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylanilino)pyridine-3-carboxamide

C29H37N5O3 — CID 44586177

IUPACN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylanilino)pyridine-3-carboxamide
SMILESCc1ccccc1Nc1ncccc1C(=O)NCC(O)CN1CCN(c2ccccc2OC(C)C)CC1
InChIInChI=1S/C29H37N5O3/c1-21(2)37-27-13-7-6-12-26(27)34-17-15-33(16-18-34)20-23(35)19-31-29(36)24-10-8-14-30-28(24)32-25-11-5-4-9-22(25)3/h4-14,21,23,35H,15-20H2,1-3H3,(H,30,32)(H,31,36)
InChIKeyLEEXXHMHLAINPO-UHFFFAOYSA-N
MW503.65 g/mol
LogP3.83
Rot. Bonds10

About N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylanilino)pyridine-3-carboxamide

N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylanilino)pyridine-3-carboxamide (PubChem CID 44586177) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylanilino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylanilino)pyridine-3-carboxamide
PubChem CID44586177
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC NameN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylanilino)pyridine-3-carboxamide
SMILESCc1ccccc1Nc1ncccc1C(=O)NCC(O)CN1CCN(c2ccccc2OC(C)C)CC1
InChIInChI=1S/C29H37N5O3/c1-21(2)37-27-13-7-6-12-26(27)34-17-15-33(16-18-34)20-23(35)19-31-29(36)24-10-8-14-30-28(24)32-25-11-5-4-9-22(25)3/h4-14,21,23,35H,15-20H2,1-3H3,(H,30,32)(H,31,36)
InChIKeyLEEXXHMHLAINPO-UHFFFAOYSA-N
XLogP3.83
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylanilino)pyridine-3-carboxamide?
The IUPAC name of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylanilino)pyridine-3-carboxamide (CID 44586177) is N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylanilino)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylanilino)pyridine-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylanilino)pyridine-3-carboxamide is Cc1ccccc1Nc1ncccc1C(=O)NCC(O)CN1CCN(c2ccccc2OC(C)C)CC1.
What is the InChIKey of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylanilino)pyridine-3-carboxamide?
The InChIKey is LEEXXHMHLAINPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-21(2)37-27-13-7-6-12-26(27)34-17-15-33(16-18-34)20-23(35)19-31-29(36)24-10-8-14-30-28(24)32-25-11-5-4-9-22(25)3/h4-14,21,23,35H,15-20H2,1-3H3,(H,30,32)(H,31,36).
What are the key properties of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylanilino)pyridine-3-carboxamide?
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylanilino)pyridine-3-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 44586177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).