4-[4-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]benzenecarboximidamide

C24H32N4O — CID 20585822

IUPAC4-[4-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC(C)(COc3ccc4c(c3)CN(C)CC4)CC2)cc1
InChIInChI=1S/C24H32N4O/c1-24(17-29-22-8-5-18-9-12-27(2)16-20(18)15-22)10-13-28(14-11-24)21-6-3-19(4-7-21)23(25)26/h3-8,15H,9-14,16-17H2,1-2H3,(H3,25,26)
InChIKeyQIOBSNXWRKWLRX-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.64
Rot. Bonds5

About 4-[4-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]benzenecarboximidamide

4-[4-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]benzenecarboximidamide (PubChem CID 20585822) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is 4-[4-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[4-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]benzenecarboximidamide
PubChem CID20585822
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC Name4-[4-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC(C)(COc3ccc4c(c3)CN(C)CC4)CC2)cc1
InChIInChI=1S/C24H32N4O/c1-24(17-29-22-8-5-18-9-12-27(2)16-20(18)15-22)10-13-28(14-11-24)21-6-3-19(4-7-21)23(25)26/h3-8,15H,9-14,16-17H2,1-2H3,(H3,25,26)
InChIKeyQIOBSNXWRKWLRX-UHFFFAOYSA-N
XLogP3.64
TPSA65.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-[4-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]benzenecarboximidamide?
The IUPAC name of 4-[4-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]benzenecarboximidamide (CID 20585822) is 4-[4-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[4-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]benzenecarboximidamide?
The canonical SMILES for 4-[4-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCC(C)(COc3ccc4c(c3)CN(C)CC4)CC2)cc1.
What is the InChIKey of 4-[4-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]benzenecarboximidamide?
The InChIKey is QIOBSNXWRKWLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O/c1-24(17-29-22-8-5-18-9-12-27(2)16-20(18)15-22)10-13-28(14-11-24)21-6-3-19(4-7-21)23(25)26/h3-8,15H,9-14,16-17H2,1-2H3,(H3,25,26).
What are the key properties of 4-[4-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]benzenecarboximidamide?
4-[4-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]benzenecarboximidamide has a molecular weight of 392.55 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 20585822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).