N'-amino-N-(methylideneamino)-4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidine-1-carboximidamide

C20H32N6O3S — CID 71073135

About N'-amino-N-(methylideneamino)-4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidine-1-carboximidamide

N'-amino-N-(methylideneamino)-4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidine-1-carboximidamide (PubChem CID 71073135) has the molecular formula C20H32N6O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is N'-amino-N-(methylideneamino)-4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidine-1-carboximidamide.

Molecular Properties

• Compound Name: N'-amino-N-(methylideneamino)-4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidine-1-carboximidamide
• PubChem CID: 71073135
• Molecular Formula: C20H32N6O3S
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.23
• IUPAC Name: N'-amino-N-(methylideneamino)-4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidine-1-carboximidamide
• SMILES: C=NNC(=NN)N1CCC(CCCOc2ccc3c(c2)CCN(S(C)(=O)=O)C3)CC1
• InChI: InChI=1S/C20H32N6O3S/c1-22-24-20(23-21)25-10-7-16(8-11-25)4-3-13-29-19-6-5-18-15-26(30(2,27)28)12-9-17(18)14-19/h5-6,14,16H,1,3-4,7-13,15,21H2,2H3,(H,23,24)
• InChIKey: CIGRZCYJZWEUSB-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 112.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-amino-N-(methylideneamino)-4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidine-1-carboximidamide?

The IUPAC name of N'-amino-N-(methylideneamino)-4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidine-1-carboximidamide (CID 71073135) is N'-amino-N-(methylideneamino)-4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidine-1-carboximidamide.

What is the SMILES notation for N'-amino-N-(methylideneamino)-4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidine-1-carboximidamide?

The canonical SMILES for N'-amino-N-(methylideneamino)-4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidine-1-carboximidamide is C=NNC(=NN)N1CCC(CCCOc2ccc3c(c2)CCN(S(C)(=O)=O)C3)CC1.

What is the InChIKey of N'-amino-N-(methylideneamino)-4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidine-1-carboximidamide?

The InChIKey is CIGRZCYJZWEUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O3S/c1-22-24-20(23-21)25-10-7-16(8-11-25)4-3-13-29-19-6-5-18-15-26(30(2,27)28)12-9-17(18)14-19/h5-6,14,16H,1,3-4,7-13,15,21H2,2H3,(H,23,24).

What are the key properties of N'-amino-N-(methylideneamino)-4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidine-1-carboximidamide?

N'-amino-N-(methylideneamino)-4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidine-1-carboximidamide has a molecular weight of 436.58 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-amino-N-(methylideneamino)-4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidine-1-carboximidamide is sourced from PubChem (CID 71073135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).