2-[[5-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid

C21H23N5O5 — CID 175268821

IUPAC2-[[5-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESN#Cc1ccc(OCCN2CCN(c3cnc(C(=O)NCC(=O)O)c(O)c3)CC2)cc1
InChIInChI=1S/C21H23N5O5/c22-12-15-1-3-17(4-2-15)31-10-9-25-5-7-26(8-6-25)16-11-18(27)20(23-13-16)21(30)24-14-19(28)29/h1-4,11,13,27H,5-10,14H2,(H,24,30)(H,28,29)
InChIKeyQJUABNWNYPVCOF-UHFFFAOYSA-N
MW425.45 g/mol
LogP0.67
Rot. Bonds8

About 2-[[5-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid

2-[[5-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid (PubChem CID 175268821) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-[[5-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
PubChem CID175268821
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name2-[[5-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESN#Cc1ccc(OCCN2CCN(c3cnc(C(=O)NCC(=O)O)c(O)c3)CC2)cc1
InChIInChI=1S/C21H23N5O5/c22-12-15-1-3-17(4-2-15)31-10-9-25-5-7-26(8-6-25)16-11-18(27)20(23-13-16)21(30)24-14-19(28)29/h1-4,11,13,27H,5-10,14H2,(H,24,30)(H,28,29)
InChIKeyQJUABNWNYPVCOF-UHFFFAOYSA-N
XLogP0.67
TPSA139.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[3-hydroxy-5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]pyridine-2-carbonyl]amino]acetic acid
CID 175268871
2-[[5-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
CID 175268804
4-[4-[5-(4-cyanophenoxy)pentyl]piperazin-1-yl]benzonitrile
CID 67131816
2-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 36634426
6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 18133063
3-amino-1-[2-(4-cyanophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 107324709
2-[[5-(4-chlorophenoxy)-3-hydroxypyridine-2-carbonyl]amino]acetic acid
CID 134478916
4-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 131887743
4-[4-[3-(4-cyanophenoxy)propyl]piperazin-1-yl]benzenesulfonamide
CID 78896382
4-cyano-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 42266430
1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720877
4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile
CID 43581422

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid (CID 175268821) is 2-[[5-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid is N#Cc1ccc(OCCN2CCN(c3cnc(C(=O)NCC(=O)O)c(O)c3)CC2)cc1.
What is the InChIKey of 2-[[5-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The InChIKey is QJUABNWNYPVCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c22-12-15-1-3-17(4-2-15)31-10-9-25-5-7-26(8-6-25)16-11-18(27)20(23-13-16)21(30)24-14-19(28)29/h1-4,11,13,27H,5-10,14H2,(H,24,30)(H,28,29).
What are the key properties of 2-[[5-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
2-[[5-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid has a molecular weight of 425.45 g/mol, XLogP of 0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 175268821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).