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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Related Compounds

N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(3-hydroxypropyl)piperazine-1-carboxamide
CID 119068891
2-(6-chloro-1H-benzimidazol-2-yl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone
CID 56897498
[4-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 171385765
8-[2-(6-chloro-1H-benzimidazol-2-yl)acetyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70760134
2-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-1H-benzimidazole
CID 134084457
1-(azepan-1-yl)-2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]ethanone
CID 134696462
4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butanoic acid
CID 119134742
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methyl-4-piperidin-1-ylbutanamide
CID 72932463
6-chloro-2-(cyclopropylmethyl)-1H-benzimidazole
CID 64724517
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 118788473
3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 92627755
3-(6-hydroxy-1H-benzimidazol-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 141321020

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).