2-benzyl-8-methoxy-N-methyl-3,4-dihydropyrazino[1,2-a]indol-1-imine chloride

C20H21ClN3O- — CID 53314523

IUPAC2-benzyl-8-methoxy-N-methyl-3,4-dihydropyrazino[1,2-a]indol-1-imine chloride
SMILESC/N=C1/c2cc3cc(OC)ccc3n2CCN1Cc1ccccc1.[Cl-]
InChIInChI=1S/C20H21N3O.ClH/c1-21-20-19-13-16-12-17(24-2)8-9-18(16)23(19)11-10-22(20)14-15-6-4-3-5-7-15;/h3-9,12-13H,10-11,14H2,1-2H3;1H/p-1/b21-20-;
InChIKeyRACDULSMGFQTER-CFRCJOIHSA-M
MW354.86 g/mol
LogP0.55
Rot. Bonds3

About 2-benzyl-8-methoxy-N-methyl-3,4-dihydropyrazino[1,2-a]indol-1-imine chloride

2-benzyl-8-methoxy-N-methyl-3,4-dihydropyrazino[1,2-a]indol-1-imine chloride (PubChem CID 53314523) has the molecular formula C20H21ClN3O- and a molecular weight of 354.86 g/mol. Its IUPAC name is 2-benzyl-8-methoxy-N-methyl-3,4-dihydropyrazino[1,2-a]indol-1-imine chloride.

Molecular Properties

Compound Name2-benzyl-8-methoxy-N-methyl-3,4-dihydropyrazino[1,2-a]indol-1-imine chloride
PubChem CID53314523
Molecular FormulaC20H21ClN3O-
Molecular Weight354.86 g/mol
Exact Mass354.14
IUPAC Name2-benzyl-8-methoxy-N-methyl-3,4-dihydropyrazino[1,2-a]indol-1-imine chloride
SMILESC/N=C1/c2cc3cc(OC)ccc3n2CCN1Cc1ccccc1.[Cl-]
InChIInChI=1S/C20H21N3O.ClH/c1-21-20-19-13-16-12-17(24-2)8-9-18(16)23(19)11-10-22(20)14-15-6-4-3-5-7-15;/h3-9,12-13H,10-11,14H2,1-2H3;1H/p-1/b21-20-;
InChIKeyRACDULSMGFQTER-CFRCJOIHSA-M
XLogP0.55
TPSA29.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-benzyl-8-methoxy-N-methyl-3,4-dihydropyrazino[1,2-a]indol-1-imine chloride?
The IUPAC name of 2-benzyl-8-methoxy-N-methyl-3,4-dihydropyrazino[1,2-a]indol-1-imine chloride (CID 53314523) is 2-benzyl-8-methoxy-N-methyl-3,4-dihydropyrazino[1,2-a]indol-1-imine chloride.
What is the SMILES notation for 2-benzyl-8-methoxy-N-methyl-3,4-dihydropyrazino[1,2-a]indol-1-imine chloride?
The canonical SMILES for 2-benzyl-8-methoxy-N-methyl-3,4-dihydropyrazino[1,2-a]indol-1-imine chloride is C/N=C1/c2cc3cc(OC)ccc3n2CCN1Cc1ccccc1.[Cl-].
What is the InChIKey of 2-benzyl-8-methoxy-N-methyl-3,4-dihydropyrazino[1,2-a]indol-1-imine chloride?
The InChIKey is RACDULSMGFQTER-CFRCJOIHSA-M. The full InChI is InChI=1S/C20H21N3O.ClH/c1-21-20-19-13-16-12-17(24-2)8-9-18(16)23(19)11-10-22(20)14-15-6-4-3-5-7-15;/h3-9,12-13H,10-11,14H2,1-2H3;1H/p-1/b21-20-;.
What are the key properties of 2-benzyl-8-methoxy-N-methyl-3,4-dihydropyrazino[1,2-a]indol-1-imine chloride?
2-benzyl-8-methoxy-N-methyl-3,4-dihydropyrazino[1,2-a]indol-1-imine chloride has a molecular weight of 354.86 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8-methoxy-N-methyl-3,4-dihydropyrazino[1,2-a]indol-1-imine chloride is sourced from PubChem (CID 53314523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).