N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

C19H25ClN4O+2 — CID 8546566

IUPACN-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CCN(c2cccc[nH+]2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C19H23ClN4O/c1-15(16-5-4-6-17(20)13-16)22-19(25)14-23-9-11-24(12-10-23)18-7-2-3-8-21-18/h2-8,13,15H,9-12,14H2,1H3,(H,22,25)/p+2/t15-/m1/s1
InChIKeyPCGNPFPBNFOHOM-OAHLLOKOSA-P
MW360.89 g/mol
LogP0.74
Rot. Bonds5

About N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 8546566) has the molecular formula C19H25ClN4O+2 and a molecular weight of 360.89 g/mol. Its IUPAC name is N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
PubChem CID8546566
Molecular FormulaC19H25ClN4O+2
Molecular Weight360.89 g/mol
Exact Mass360.17
IUPAC NameN-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CCN(c2cccc[nH+]2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C19H23ClN4O/c1-15(16-5-4-6-17(20)13-16)22-19(25)14-23-9-11-24(12-10-23)18-7-2-3-8-21-18/h2-8,13,15H,9-12,14H2,1H3,(H,22,25)/p+2/t15-/m1/s1
InChIKeyPCGNPFPBNFOHOM-OAHLLOKOSA-P
XLogP0.74
TPSA50.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9035607
1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530820
N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7949059
N-(2,3-dichlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7104210
N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 6958621
N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2112858
N-(3,5-dichloro-2-pyridinyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8538799
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8618212
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542425
2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528743
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8546863

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (CID 8546566) is N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is C[C@@H](NC(=O)C[NH+]1CCN(c2cccc[nH+]2)CC1)c1cccc(Cl)c1.
What is the InChIKey of N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is PCGNPFPBNFOHOM-OAHLLOKOSA-P. The full InChI is InChI=1S/C19H23ClN4O/c1-15(16-5-4-6-17(20)13-16)22-19(25)14-23-9-11-24(12-10-23)18-7-2-3-8-21-18/h2-8,13,15H,9-12,14H2,1H3,(H,22,25)/p+2/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 360.89 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8546566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).