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

C26H29Cl2N5O3 — CID 44586147

IUPAC2-(3,4-dichloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C26H29Cl2N5O3/c1-36-24-7-3-2-6-23(24)33-13-11-32(12-14-33)17-19(34)16-30-26(35)20-5-4-10-29-25(20)31-18-8-9-21(27)22(28)15-18/h2-10,15,19,34H,11-14,16-17H2,1H3,(H,29,31)(H,30,35)
InChIKeyUWERQTMVFCVIKH-UHFFFAOYSA-N
MW530.46 g/mol
LogP4.05
Rot. Bonds9

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

2-(3,4-dichloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (PubChem CID 44586147) has the molecular formula C26H29Cl2N5O3 and a molecular weight of 530.46 g/mol. Its IUPAC name is 2-(3,4-dichloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
PubChem CID44586147
Molecular FormulaC26H29Cl2N5O3
Molecular Weight530.46 g/mol
Exact Mass529.16
IUPAC Name2-(3,4-dichloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C26H29Cl2N5O3/c1-36-24-7-3-2-6-23(24)33-13-11-32(12-14-33)17-19(34)16-30-26(35)20-5-4-10-29-25(20)31-18-8-9-21(27)22(28)15-18/h2-10,15,19,34H,11-14,16-17H2,1H3,(H,29,31)(H,30,35)
InChIKeyUWERQTMVFCVIKH-UHFFFAOYSA-N
XLogP4.05
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.46
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The IUPAC name of 2-(3,4-dichloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (CID 44586147) is 2-(3,4-dichloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(3,4-dichloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(3,4-dichloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is COc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-(3,4-dichloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The InChIKey is UWERQTMVFCVIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N5O3/c1-36-24-7-3-2-6-23(24)33-13-11-32(12-14-33)17-19(34)16-30-26(35)20-5-4-10-29-25(20)31-18-8-9-21(27)22(28)15-18/h2-10,15,19,34H,11-14,16-17H2,1H3,(H,29,31)(H,30,35).
What are the key properties of 2-(3,4-dichloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
2-(3,4-dichloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide has a molecular weight of 530.46 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 44586147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).