7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride

C23H33Cl2N5O — CID 10298614

IUPAC7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(Cc4cccc(N)c4)CC3)cc2C1
InChIInChI=1S/C23H31N5O.2ClH/c24-21-3-1-2-18(12-21)14-27-9-6-17(7-10-27)16-29-22-5-4-19-8-11-28(23(25)26)15-20(19)13-22;;/h1-5,12-13,17H,6-11,14-16,24H2,(H3,25,26);2*1H
InChIKeyMGFPABFEPREJFN-UHFFFAOYSA-N
MW466.46 g/mol
LogP3.65
Rot. Bonds5

About 7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride

7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride (PubChem CID 10298614) has the molecular formula C23H33Cl2N5O and a molecular weight of 466.46 g/mol. Its IUPAC name is 7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
PubChem CID10298614
Molecular FormulaC23H33Cl2N5O
Molecular Weight466.46 g/mol
Exact Mass465.21
IUPAC Name7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(Cc4cccc(N)c4)CC3)cc2C1
InChIInChI=1S/C23H31N5O.2ClH/c24-21-3-1-2-18(12-21)14-27-9-6-17(7-10-27)16-29-22-5-4-19-8-11-28(23(25)26)15-20(19)13-22;;/h1-5,12-13,17H,6-11,14-16,24H2,(H3,25,26);2*1H
InChIKeyMGFPABFEPREJFN-UHFFFAOYSA-N
XLogP3.65
TPSA91.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
The IUPAC name of 7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride (CID 10298614) is 7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride.
What is the SMILES notation for 7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
The canonical SMILES for 7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(Cc4cccc(N)c4)CC3)cc2C1.
What is the InChIKey of 7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
The InChIKey is MGFPABFEPREJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O.2ClH/c24-21-3-1-2-18(12-21)14-27-9-6-17(7-10-27)16-29-22-5-4-19-8-11-28(23(25)26)15-20(19)13-22;;/h1-5,12-13,17H,6-11,14-16,24H2,(H3,25,26);2*1H.
What are the key properties of 7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride has a molecular weight of 466.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 10298614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).