(6E)-7-chloro-2-(4-methylpent-3-en-2-ylideneamino)-N-(5-methyl-1H-pyrazol-3-yl)-4,5-dihydroazocin-8-amine

C17H22ClN5 — CID 90908208

IUPAC(6E)-7-chloro-2-(4-methylpent-3-en-2-ylideneamino)-N-(5-methyl-1H-pyrazol-3-yl)-4,5-dihydroazocin-8-amine
SMILESCC(C)=CC(C)=NC1=CCC/C=C(/Cl)C(Nc2cc(C)[nH]n2)=N1
InChIInChI=1S/C17H22ClN5/c1-11(2)9-12(3)19-15-8-6-5-7-14(18)17(20-15)21-16-10-13(4)22-23-16/h7-10H,5-6H2,1-4H3,(H2,20,21,22,23)/b14-7+,15-8?,19-12?
InChIKeyFLGOUNGOUUDXTI-BSAXLIRMSA-N
MW331.85 g/mol
LogP4.71
Rot. Bonds3

About (6E)-7-chloro-2-(4-methylpent-3-en-2-ylideneamino)-N-(5-methyl-1H-pyrazol-3-yl)-4,5-dihydroazocin-8-amine

(6E)-7-chloro-2-(4-methylpent-3-en-2-ylideneamino)-N-(5-methyl-1H-pyrazol-3-yl)-4,5-dihydroazocin-8-amine (PubChem CID 90908208) has the molecular formula C17H22ClN5 and a molecular weight of 331.85 g/mol. Its IUPAC name is (6E)-7-chloro-2-(4-methylpent-3-en-2-ylideneamino)-N-(5-methyl-1H-pyrazol-3-yl)-4,5-dihydroazocin-8-amine.

Molecular Properties

Compound Name(6E)-7-chloro-2-(4-methylpent-3-en-2-ylideneamino)-N-(5-methyl-1H-pyrazol-3-yl)-4,5-dihydroazocin-8-amine
PubChem CID90908208
Molecular FormulaC17H22ClN5
Molecular Weight331.85 g/mol
Exact Mass331.16
IUPAC Name(6E)-7-chloro-2-(4-methylpent-3-en-2-ylideneamino)-N-(5-methyl-1H-pyrazol-3-yl)-4,5-dihydroazocin-8-amine
SMILESCC(C)=CC(C)=NC1=CCC/C=C(/Cl)C(Nc2cc(C)[nH]n2)=N1
InChIInChI=1S/C17H22ClN5/c1-11(2)9-12(3)19-15-8-6-5-7-14(18)17(20-15)21-16-10-13(4)22-23-16/h7-10H,5-6H2,1-4H3,(H2,20,21,22,23)/b14-7+,15-8?,19-12?
InChIKeyFLGOUNGOUUDXTI-BSAXLIRMSA-N
XLogP4.71
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-7-chloro-2-(4-methylpent-3-en-2-ylideneamino)-N-(5-methyl-1H-pyrazol-3-yl)-4,5-dihydroazocin-8-amine?
The IUPAC name of (6E)-7-chloro-2-(4-methylpent-3-en-2-ylideneamino)-N-(5-methyl-1H-pyrazol-3-yl)-4,5-dihydroazocin-8-amine (CID 90908208) is (6E)-7-chloro-2-(4-methylpent-3-en-2-ylideneamino)-N-(5-methyl-1H-pyrazol-3-yl)-4,5-dihydroazocin-8-amine.
What is the SMILES notation for (6E)-7-chloro-2-(4-methylpent-3-en-2-ylideneamino)-N-(5-methyl-1H-pyrazol-3-yl)-4,5-dihydroazocin-8-amine?
The canonical SMILES for (6E)-7-chloro-2-(4-methylpent-3-en-2-ylideneamino)-N-(5-methyl-1H-pyrazol-3-yl)-4,5-dihydroazocin-8-amine is CC(C)=CC(C)=NC1=CCC/C=C(/Cl)C(Nc2cc(C)[nH]n2)=N1.
What is the InChIKey of (6E)-7-chloro-2-(4-methylpent-3-en-2-ylideneamino)-N-(5-methyl-1H-pyrazol-3-yl)-4,5-dihydroazocin-8-amine?
The InChIKey is FLGOUNGOUUDXTI-BSAXLIRMSA-N. The full InChI is InChI=1S/C17H22ClN5/c1-11(2)9-12(3)19-15-8-6-5-7-14(18)17(20-15)21-16-10-13(4)22-23-16/h7-10H,5-6H2,1-4H3,(H2,20,21,22,23)/b14-7+,15-8?,19-12?.
What are the key properties of (6E)-7-chloro-2-(4-methylpent-3-en-2-ylideneamino)-N-(5-methyl-1H-pyrazol-3-yl)-4,5-dihydroazocin-8-amine?
(6E)-7-chloro-2-(4-methylpent-3-en-2-ylideneamino)-N-(5-methyl-1H-pyrazol-3-yl)-4,5-dihydroazocin-8-amine has a molecular weight of 331.85 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-7-chloro-2-(4-methylpent-3-en-2-ylideneamino)-N-(5-methyl-1H-pyrazol-3-yl)-4,5-dihydroazocin-8-amine is sourced from PubChem (CID 90908208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).