N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C22H34N6 — CID 111741957

About N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111741957) has the molecular formula C22H34N6 and a molecular weight of 382.56 g/mol. Its IUPAC name is N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
• PubChem CID: 111741957
• Molecular Formula: C22H34N6
• Molecular Weight: 382.56 g/mol
• Exact Mass: 382.28
• IUPAC Name: N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
• SMILES: C/N=C(/NCc1ccccc1CN(C)C(C)C)N1CCC(c2cnn(C)c2)C1
• InChI: InChI=1S/C22H34N6/c1-17(2)26(4)14-19-9-7-6-8-18(19)12-24-22(23-3)28-11-10-20(16-28)21-13-25-27(5)15-21/h6-9,13,15,17,20H,10-12,14,16H2,1-5H3,(H,23,24)
• InChIKey: CJEQKCFFCFDNML-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 48.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.56
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?

The IUPAC name of N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111741957) is N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

What is the SMILES notation for N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?

The canonical SMILES for N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is C/N=C(/NCc1ccccc1CN(C)C(C)C)N1CCC(c2cnn(C)c2)C1.

What is the InChIKey of N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?

The InChIKey is CJEQKCFFCFDNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6/c1-17(2)26(4)14-19-9-7-6-8-18(19)12-24-22(23-3)28-11-10-20(16-28)21-13-25-27(5)15-21/h6-9,13,15,17,20H,10-12,14,16H2,1-5H3,(H,23,24).

What are the key properties of N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?

N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 382.56 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111741957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).