2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-phenylpiperazin-1-yl)acetic acid

C16H19ClN4O2 — CID 84745063

IUPAC2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-phenylpiperazin-1-yl)acetic acid
SMILESCc1nc(Cl)c(C(C(=O)O)N2CCN(c3ccccc3)CC2)[nH]1
InChIInChI=1S/C16H19ClN4O2/c1-11-18-13(15(17)19-11)14(16(22)23)21-9-7-20(8-10-21)12-5-3-2-4-6-12/h2-6,14H,7-10H2,1H3,(H,18,19)(H,22,23)
InChIKeyKJSCSFCGPPXOOS-UHFFFAOYSA-N
MW334.81 g/mol
LogP2.32
Rot. Bonds4

About 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-phenylpiperazin-1-yl)acetic acid

2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-phenylpiperazin-1-yl)acetic acid (PubChem CID 84745063) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-phenylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-phenylpiperazin-1-yl)acetic acid
PubChem CID84745063
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-phenylpiperazin-1-yl)acetic acid
SMILESCc1nc(Cl)c(C(C(=O)O)N2CCN(c3ccccc3)CC2)[nH]1
InChIInChI=1S/C16H19ClN4O2/c1-11-18-13(15(17)19-11)14(16(22)23)21-9-7-20(8-10-21)12-5-3-2-4-6-12/h2-6,14H,7-10H2,1H3,(H,18,19)(H,22,23)
InChIKeyKJSCSFCGPPXOOS-UHFFFAOYSA-N
XLogP2.32
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-morpholin-4-ylacetic acid
CID 84742598
2-(1-methyl-2-phenylimidazol-4-yl)-2-(4-phenylpiperazin-1-yl)acetic acid
CID 84745657
(2R)-2-(2,3-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135183
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 42535984
(2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29140242
(2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 97200415
2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 75365752
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 97135003
(2S)-2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135011
2-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 84745452
(2S)-2-(4-pyridin-4-ylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
CID 97191653
(2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid
CID 51721039

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-phenylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-phenylpiperazin-1-yl)acetic acid (CID 84745063) is 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-phenylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-phenylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-phenylpiperazin-1-yl)acetic acid is Cc1nc(Cl)c(C(C(=O)O)N2CCN(c3ccccc3)CC2)[nH]1.
What is the InChIKey of 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-phenylpiperazin-1-yl)acetic acid?
The InChIKey is KJSCSFCGPPXOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-11-18-13(15(17)19-11)14(16(22)23)21-9-7-20(8-10-21)12-5-3-2-4-6-12/h2-6,14H,7-10H2,1H3,(H,18,19)(H,22,23).
What are the key properties of 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-phenylpiperazin-1-yl)acetic acid?
2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-phenylpiperazin-1-yl)acetic acid has a molecular weight of 334.81 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-phenylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 84745063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).