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

C14H21ClN4O2 — CID 84744410

IUPAC2-(4-chloro-1H-imidazol-5-yl)-2-(4-cyclopentylpiperazin-1-yl)acetic acid
SMILESO=C(O)C(c1[nH]cnc1Cl)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C14H21ClN4O2/c15-13-11(16-9-17-13)12(14(20)21)19-7-5-18(6-8-19)10-3-1-2-4-10/h9-10,12H,1-8H2,(H,16,17)(H,20,21)
InChIKeyBKBMZDVGDRZWSJ-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.75
Rot. Bonds4

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

2-(4-chloro-1H-imidazol-5-yl)-2-(4-cyclopentylpiperazin-1-yl)acetic acid (PubChem CID 84744410) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-(4-chloro-1H-imidazol-5-yl)-2-(4-cyclopentylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-1H-imidazol-5-yl)-2-(4-cyclopentylpiperazin-1-yl)acetic acid
PubChem CID84744410
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Name2-(4-chloro-1H-imidazol-5-yl)-2-(4-cyclopentylpiperazin-1-yl)acetic acid
SMILESO=C(O)C(c1[nH]cnc1Cl)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C14H21ClN4O2/c15-13-11(16-9-17-13)12(14(20)21)19-7-5-18(6-8-19)10-3-1-2-4-10/h9-10,12H,1-8H2,(H,16,17)(H,20,21)
InChIKeyBKBMZDVGDRZWSJ-UHFFFAOYSA-N
XLogP1.75
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1H-imidazol-5-yl)-2-(4-cyclopentylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(4-chloro-1H-imidazol-5-yl)-2-(4-cyclopentylpiperazin-1-yl)acetic acid (CID 84744410) is 2-(4-chloro-1H-imidazol-5-yl)-2-(4-cyclopentylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(4-chloro-1H-imidazol-5-yl)-2-(4-cyclopentylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(4-chloro-1H-imidazol-5-yl)-2-(4-cyclopentylpiperazin-1-yl)acetic acid is O=C(O)C(c1[nH]cnc1Cl)N1CCN(C2CCCC2)CC1.
What is the InChIKey of 2-(4-chloro-1H-imidazol-5-yl)-2-(4-cyclopentylpiperazin-1-yl)acetic acid?
The InChIKey is BKBMZDVGDRZWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c15-13-11(16-9-17-13)12(14(20)21)19-7-5-18(6-8-19)10-3-1-2-4-10/h9-10,12H,1-8H2,(H,16,17)(H,20,21).
What are the key properties of 2-(4-chloro-1H-imidazol-5-yl)-2-(4-cyclopentylpiperazin-1-yl)acetic acid?
2-(4-chloro-1H-imidazol-5-yl)-2-(4-cyclopentylpiperazin-1-yl)acetic acid has a molecular weight of 312.80 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1H-imidazol-5-yl)-2-(4-cyclopentylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 84744410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).