N-(2-chloro-3-pyridinyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide

C17H20ClN4O2+ — CID 2460298

IUPACN-(2-chloro-3-pyridinyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2O)CC1)Nc1cccnc1Cl
InChIInChI=1S/C17H19ClN4O2/c18-17-13(4-3-7-19-17)20-16(24)12-21-8-10-22(11-9-21)14-5-1-2-6-15(14)23/h1-7,23H,8-12H2,(H,20,24)/p+1
InChIKeyIQCIAMQLXSSYJV-UHFFFAOYSA-O
MW347.83 g/mol
LogP0.78
Rot. Bonds4

About N-(2-chloro-3-pyridinyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide

N-(2-chloro-3-pyridinyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 2460298) has the molecular formula C17H20ClN4O2+ and a molecular weight of 347.83 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID2460298
Molecular FormulaC17H20ClN4O2+
Molecular Weight347.83 g/mol
Exact Mass347.13
IUPAC NameN-(2-chloro-3-pyridinyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2O)CC1)Nc1cccnc1Cl
InChIInChI=1S/C17H19ClN4O2/c18-17-13(4-3-7-19-17)20-16(24)12-21-8-10-22(11-9-21)14-5-1-2-6-15(14)23/h1-7,23H,8-12H2,(H,20,24)/p+1
InChIKeyIQCIAMQLXSSYJV-UHFFFAOYSA-O
XLogP0.78
TPSA69.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-3-pyridinyl)-2-piperidin-1-ium-1-ylacetamide
CID 7784525
N-(2-chloro-3-pyridinyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8553819
methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8555347
4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide
CID 2697707
N-[(4-chlorophenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2654793
N-(3-cyanothiophen-2-yl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2508369
N-(2-chloro-3-pyridinyl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 8520047
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 2539642
N-(4-chloro-2-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2654092
N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529545
N-[(2R)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529542
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8529566

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 2460298) is N-(2-chloro-3-pyridinyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(c2ccccc2O)CC1)Nc1cccnc1Cl.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is IQCIAMQLXSSYJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19ClN4O2/c18-17-13(4-3-7-19-17)20-16(24)12-21-8-10-22(11-9-21)14-5-1-2-6-15(14)23/h1-7,23H,8-12H2,(H,20,24)/p+1.
What are the key properties of N-(2-chloro-3-pyridinyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-(2-chloro-3-pyridinyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 347.83 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2460298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).