N'-hydroxy-5-[2-(2-phenylethenyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide

C22H24N6O — CID 136650276

IUPACN'-hydroxy-5-[2-(2-phenylethenyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide
SMILESNC(=NO)c1cc(-c2ccnc(C=Cc3ccccc3)c2)[nH]c1N1CCNCC1
InChIInChI=1S/C22H24N6O/c23-21(27-29)19-15-20(26-22(19)28-12-10-24-11-13-28)17-8-9-25-18(14-17)7-6-16-4-2-1-3-5-16/h1-9,14-15,24,26,29H,10-13H2,(H2,23,27)
InChIKeyGCDITJJZRUIGMJ-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.75
Rot. Bonds5

About N'-hydroxy-5-[2-(2-phenylethenyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide

N'-hydroxy-5-[2-(2-phenylethenyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide (PubChem CID 136650276) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is N'-hydroxy-5-[2-(2-phenylethenyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5-[2-(2-phenylethenyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide
PubChem CID136650276
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC NameN'-hydroxy-5-[2-(2-phenylethenyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide
SMILESNC(=NO)c1cc(-c2ccnc(C=Cc3ccccc3)c2)[nH]c1N1CCNCC1
InChIInChI=1S/C22H24N6O/c23-21(27-29)19-15-20(26-22(19)28-12-10-24-11-13-28)17-8-9-25-18(14-17)7-6-16-4-2-1-3-5-16/h1-9,14-15,24,26,29H,10-13H2,(H2,23,27)
InChIKeyGCDITJJZRUIGMJ-UHFFFAOYSA-N
XLogP2.75
TPSA102.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5-[2-(2-phenylethenyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide?
The IUPAC name of N'-hydroxy-5-[2-(2-phenylethenyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide (CID 136650276) is N'-hydroxy-5-[2-(2-phenylethenyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-5-[2-(2-phenylethenyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide?
The canonical SMILES for N'-hydroxy-5-[2-(2-phenylethenyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide is NC(=NO)c1cc(-c2ccnc(C=Cc3ccccc3)c2)[nH]c1N1CCNCC1.
What is the InChIKey of N'-hydroxy-5-[2-(2-phenylethenyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide?
The InChIKey is GCDITJJZRUIGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c23-21(27-29)19-15-20(26-22(19)28-12-10-24-11-13-28)17-8-9-25-18(14-17)7-6-16-4-2-1-3-5-16/h1-9,14-15,24,26,29H,10-13H2,(H2,23,27).
What are the key properties of N'-hydroxy-5-[2-(2-phenylethenyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide?
N'-hydroxy-5-[2-(2-phenylethenyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide has a molecular weight of 388.48 g/mol, XLogP of 2.75, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-[2-(2-phenylethenyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide is sourced from PubChem (CID 136650276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).