2-amino-3-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]propanoic acid

C19H24N4O2 — CID 170879480

IUPAC2-amino-3-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]propanoic acid
SMILESNC(Cc1ccc(N2CCN(Cc3ccccc3)CC2)nc1)C(=O)O
InChIInChI=1S/C19H24N4O2/c20-17(19(24)25)12-16-6-7-18(21-13-16)23-10-8-22(9-11-23)14-15-4-2-1-3-5-15/h1-7,13,17H,8-12,14,20H2,(H,24,25)
InChIKeyFIDKOAWHKQGBFN-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.36
Rot. Bonds6

About 2-amino-3-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]propanoic acid

2-amino-3-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]propanoic acid (PubChem CID 170879480) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-amino-3-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]propanoic acid
PubChem CID170879480
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name2-amino-3-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]propanoic acid
SMILESNC(Cc1ccc(N2CCN(Cc3ccccc3)CC2)nc1)C(=O)O
InChIInChI=1S/C19H24N4O2/c20-17(19(24)25)12-16-6-7-18(21-13-16)23-10-8-22(9-11-23)14-15-4-2-1-3-5-15/h1-7,13,17H,8-12,14,20H2,(H,24,25)
InChIKeyFIDKOAWHKQGBFN-UHFFFAOYSA-N
XLogP1.36
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-[5-(bromomethyl)-2-pyridinyl]piperazine
CID 107079127
2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-phenylpropanamide;trihydrochloride
CID 119901240
6-(4-benzylpiperazin-1-yl)-N-phenylpyridine-3-carboxamide
CID 109159539
(2S)-2-amino-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119839457
N-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-3-methylbutanamide
CID 113013734
6-(4-benzylpiperazin-1-yl)pyridine-3-carboximidamide
CID 24704018
3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid
CID 122028627
2-(4-benzylpiperazin-1-yl)-5-methylpyrazine
CID 67976848
5-(4-benzylpiperazin-1-yl)-N-(2-methylpropyl)pyrazine-2-carboxamide
CID 109272774
1-ethyl-4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]piperazine
CID 155403164
6-(4-benzylpiperazin-1-yl)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
CID 109154403
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]propanoic acid?
The IUPAC name of 2-amino-3-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]propanoic acid (CID 170879480) is 2-amino-3-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]propanoic acid?
The canonical SMILES for 2-amino-3-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]propanoic acid is NC(Cc1ccc(N2CCN(Cc3ccccc3)CC2)nc1)C(=O)O.
What is the InChIKey of 2-amino-3-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]propanoic acid?
The InChIKey is FIDKOAWHKQGBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c20-17(19(24)25)12-16-6-7-18(21-13-16)23-10-8-22(9-11-23)14-15-4-2-1-3-5-15/h1-7,13,17H,8-12,14,20H2,(H,24,25).
What are the key properties of 2-amino-3-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]propanoic acid?
2-amino-3-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]propanoic acid has a molecular weight of 340.43 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 170879480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).