1-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-N'-hydrazinylpiperidine-4-carboximidamide

C21H31N7O — CID 170001295

IUPAC1-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-N'-hydrazinylpiperidine-4-carboximidamide
SMILESCCCCc1cnc(-c2ccc(OC)cc2)c(N2CCC(/C(N)=N/NN)CC2)n1
InChIInChI=1S/C21H31N7O/c1-3-4-5-17-14-24-19(15-6-8-18(29-2)9-7-15)21(25-17)28-12-10-16(11-13-28)20(22)26-27-23/h6-9,14,16,27H,3-5,10-13,23H2,1-2H3,(H2,22,26)
InChIKeyLSIAOWJLEYMDRX-UHFFFAOYSA-N
MW397.53 g/mol
LogP2.45
Rot. Bonds8

About 1-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-N'-hydrazinylpiperidine-4-carboximidamide

1-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-N'-hydrazinylpiperidine-4-carboximidamide (PubChem CID 170001295) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is 1-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-N'-hydrazinylpiperidine-4-carboximidamide.

Molecular Properties

Compound Name1-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-N'-hydrazinylpiperidine-4-carboximidamide
PubChem CID170001295
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name1-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-N'-hydrazinylpiperidine-4-carboximidamide
SMILESCCCCc1cnc(-c2ccc(OC)cc2)c(N2CCC(/C(N)=N/NN)CC2)n1
InChIInChI=1S/C21H31N7O/c1-3-4-5-17-14-24-19(15-6-8-18(29-2)9-7-15)21(25-17)28-12-10-16(11-13-28)20(22)26-27-23/h6-9,14,16,27H,3-5,10-13,23H2,1-2H3,(H2,22,26)
InChIKeyLSIAOWJLEYMDRX-UHFFFAOYSA-N
XLogP2.45
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 1-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-N'-hydrazinylpiperidine-4-carboximidamide?
The IUPAC name of 1-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-N'-hydrazinylpiperidine-4-carboximidamide (CID 170001295) is 1-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-N'-hydrazinylpiperidine-4-carboximidamide.
What is the SMILES notation for 1-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-N'-hydrazinylpiperidine-4-carboximidamide?
The canonical SMILES for 1-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-N'-hydrazinylpiperidine-4-carboximidamide is CCCCc1cnc(-c2ccc(OC)cc2)c(N2CCC(/C(N)=N/NN)CC2)n1.
What is the InChIKey of 1-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-N'-hydrazinylpiperidine-4-carboximidamide?
The InChIKey is LSIAOWJLEYMDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O/c1-3-4-5-17-14-24-19(15-6-8-18(29-2)9-7-15)21(25-17)28-12-10-16(11-13-28)20(22)26-27-23/h6-9,14,16,27H,3-5,10-13,23H2,1-2H3,(H2,22,26).
What are the key properties of 1-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-N'-hydrazinylpiperidine-4-carboximidamide?
1-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-N'-hydrazinylpiperidine-4-carboximidamide has a molecular weight of 397.53 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-N'-hydrazinylpiperidine-4-carboximidamide is sourced from PubChem (CID 170001295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).