N-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide

C16H19ClN5O+ — CID 8542873

IUPACN-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2ncccn2)CC1)Nc1cccc(Cl)c1
InChIInChI=1S/C16H18ClN5O/c17-13-3-1-4-14(11-13)20-15(23)12-21-7-9-22(10-8-21)16-18-5-2-6-19-16/h1-6,11H,7-10,12H2,(H,20,23)/p+1
InChIKeyWBMUUMYQFHCQPX-UHFFFAOYSA-O
MW332.81 g/mol
LogP0.47
Rot. Bonds4

About N-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide

N-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 8542873) has the molecular formula C16H19ClN5O+ and a molecular weight of 332.81 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
PubChem CID8542873
Molecular FormulaC16H19ClN5O+
Molecular Weight332.81 g/mol
Exact Mass332.13
IUPAC NameN-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2ncccn2)CC1)Nc1cccc(Cl)c1
InChIInChI=1S/C16H18ClN5O/c17-13-3-1-4-14(11-13)20-15(23)12-21-7-9-22(10-8-21)16-18-5-2-6-19-16/h1-6,11H,7-10,12H2,(H,20,23)/p+1
InChIKeyWBMUUMYQFHCQPX-UHFFFAOYSA-O
XLogP0.47
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542754
N-dibenzofuran-2-yl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8548338
N-(3-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 646916
N-(phenylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595607
N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542558
N-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6958467
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542425
N-(3-chloro-2-methylphenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
CID 9035450
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8591365
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide
CID 6958022
N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 55654055
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9338213

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (CID 8542873) is N-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is O=C(C[NH+]1CCN(c2ncccn2)CC1)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is WBMUUMYQFHCQPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18ClN5O/c17-13-3-1-4-14(11-13)20-15(23)12-21-7-9-22(10-8-21)16-18-5-2-6-19-16/h1-6,11H,7-10,12H2,(H,20,23)/p+1.
What are the key properties of N-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
N-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 332.81 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8542873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).