2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide

C26H30ClN5O3 — CID 44586154

IUPAC2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H30ClN5O3/c1-35-24-7-3-2-6-23(24)32-15-13-31(14-16-32)18-21(33)17-29-26(34)22-5-4-12-28-25(22)30-20-10-8-19(27)9-11-20/h2-12,21,33H,13-18H2,1H3,(H,28,30)(H,29,34)
InChIKeyZUVSUDPLFAECAT-UHFFFAOYSA-N
MW496.01 g/mol
LogP3.40
Rot. Bonds9

About 2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide

2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (PubChem CID 44586154) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
PubChem CID44586154
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Name2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H30ClN5O3/c1-35-24-7-3-2-6-23(24)32-15-13-31(14-16-32)18-21(33)17-29-26(34)22-5-4-12-28-25(22)30-20-10-8-19(27)9-11-20/h2-12,21,33H,13-18H2,1H3,(H,28,30)(H,29,34)
InChIKeyZUVSUDPLFAECAT-UHFFFAOYSA-N
XLogP3.40
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (CID 44586154) is 2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is COc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The InChIKey is ZUVSUDPLFAECAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-35-24-7-3-2-6-23(24)32-15-13-31(14-16-32)18-21(33)17-29-26(34)22-5-4-12-28-25(22)30-20-10-8-19(27)9-11-20/h2-12,21,33H,13-18H2,1H3,(H,28,30)(H,29,34).
What are the key properties of 2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide has a molecular weight of 496.01 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 44586154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).