2-(2-cyanobut-3-enyl)-1-[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-3-methylideneguanidine

C20H27N7O2 — CID 138576707

IUPAC2-(2-cyanobut-3-enyl)-1-[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-3-methylideneguanidine
SMILESC=CC(C#N)C/N=C(\N=C)Nc1cnc(N2CCN(C3COC3)CC2)c(OC)c1
InChIInChI=1S/C20H27N7O2/c1-4-15(10-21)11-24-20(22-2)25-16-9-18(28-3)19(23-12-16)27-7-5-26(6-8-27)17-13-29-14-17/h4,9,12,15,17H,1-2,5-8,11,13-14H2,3H3,(H,24,25)
InChIKeyOPPLXHZSBRKZFO-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.41
Rot. Bonds7

About 2-(2-cyanobut-3-enyl)-1-[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-3-methylideneguanidine

2-(2-cyanobut-3-enyl)-1-[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-3-methylideneguanidine (PubChem CID 138576707) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-(2-cyanobut-3-enyl)-1-[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-3-methylideneguanidine.

Molecular Properties

Compound Name2-(2-cyanobut-3-enyl)-1-[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-3-methylideneguanidine
PubChem CID138576707
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name2-(2-cyanobut-3-enyl)-1-[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-3-methylideneguanidine
SMILESC=CC(C#N)C/N=C(\N=C)Nc1cnc(N2CCN(C3COC3)CC2)c(OC)c1
InChIInChI=1S/C20H27N7O2/c1-4-15(10-21)11-24-20(22-2)25-16-9-18(28-3)19(23-12-16)27-7-5-26(6-8-27)17-13-29-14-17/h4,9,12,15,17H,1-2,5-8,11,13-14H2,3H3,(H,24,25)
InChIKeyOPPLXHZSBRKZFO-UHFFFAOYSA-N
XLogP1.41
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanobut-3-enyl)-1-[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-3-methylideneguanidine?
The IUPAC name of 2-(2-cyanobut-3-enyl)-1-[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-3-methylideneguanidine (CID 138576707) is 2-(2-cyanobut-3-enyl)-1-[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-3-methylideneguanidine.
What is the SMILES notation for 2-(2-cyanobut-3-enyl)-1-[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-3-methylideneguanidine?
The canonical SMILES for 2-(2-cyanobut-3-enyl)-1-[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-3-methylideneguanidine is C=CC(C#N)C/N=C(\N=C)Nc1cnc(N2CCN(C3COC3)CC2)c(OC)c1.
What is the InChIKey of 2-(2-cyanobut-3-enyl)-1-[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-3-methylideneguanidine?
The InChIKey is OPPLXHZSBRKZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-4-15(10-21)11-24-20(22-2)25-16-9-18(28-3)19(23-12-16)27-7-5-26(6-8-27)17-13-29-14-17/h4,9,12,15,17H,1-2,5-8,11,13-14H2,3H3,(H,24,25).
What are the key properties of 2-(2-cyanobut-3-enyl)-1-[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-3-methylideneguanidine?
2-(2-cyanobut-3-enyl)-1-[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-3-methylideneguanidine has a molecular weight of 397.48 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanobut-3-enyl)-1-[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-3-methylideneguanidine is sourced from PubChem (CID 138576707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).