3-[4-[2-(6-chloro-1H-benzimidazol-2-yl)acetyl]piperazin-1-yl]propanoic acid

C16H19ClN4O3 — CID 118782007

IUPAC3-[4-[2-(6-chloro-1H-benzimidazol-2-yl)acetyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)Cc2nc3ccc(Cl)cc3[nH]2)CC1
InChIInChI=1S/C16H19ClN4O3/c17-11-1-2-12-13(9-11)19-14(18-12)10-15(22)21-7-5-20(6-8-21)4-3-16(23)24/h1-2,9H,3-8,10H2,(H,18,19)(H,23,24)
InChIKeyGCZCMRIESOTYAK-UHFFFAOYSA-N
MW350.81 g/mol
LogP1.38
Rot. Bonds5

About 3-[4-[2-(6-chloro-1H-benzimidazol-2-yl)acetyl]piperazin-1-yl]propanoic acid

3-[4-[2-(6-chloro-1H-benzimidazol-2-yl)acetyl]piperazin-1-yl]propanoic acid (PubChem CID 118782007) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is 3-[4-[2-(6-chloro-1H-benzimidazol-2-yl)acetyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(6-chloro-1H-benzimidazol-2-yl)acetyl]piperazin-1-yl]propanoic acid
PubChem CID118782007
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name3-[4-[2-(6-chloro-1H-benzimidazol-2-yl)acetyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)Cc2nc3ccc(Cl)cc3[nH]2)CC1
InChIInChI=1S/C16H19ClN4O3/c17-11-1-2-12-13(9-11)19-14(18-12)10-15(22)21-7-5-20(6-8-21)4-3-16(23)24/h1-2,9H,3-8,10H2,(H,18,19)(H,23,24)
InChIKeyGCZCMRIESOTYAK-UHFFFAOYSA-N
XLogP1.38
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(6-chloro-1H-benzimidazol-2-yl)acetyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-(6-chloro-1H-benzimidazol-2-yl)acetyl]piperazin-1-yl]propanoic acid (CID 118782007) is 3-[4-[2-(6-chloro-1H-benzimidazol-2-yl)acetyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(6-chloro-1H-benzimidazol-2-yl)acetyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-(6-chloro-1H-benzimidazol-2-yl)acetyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)Cc2nc3ccc(Cl)cc3[nH]2)CC1.
What is the InChIKey of 3-[4-[2-(6-chloro-1H-benzimidazol-2-yl)acetyl]piperazin-1-yl]propanoic acid?
The InChIKey is GCZCMRIESOTYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c17-11-1-2-12-13(9-11)19-14(18-12)10-15(22)21-7-5-20(6-8-21)4-3-16(23)24/h1-2,9H,3-8,10H2,(H,18,19)(H,23,24).
What are the key properties of 3-[4-[2-(6-chloro-1H-benzimidazol-2-yl)acetyl]piperazin-1-yl]propanoic acid?
3-[4-[2-(6-chloro-1H-benzimidazol-2-yl)acetyl]piperazin-1-yl]propanoic acid has a molecular weight of 350.81 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(6-chloro-1H-benzimidazol-2-yl)acetyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 118782007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).