4-[[1-[(3-chloro-5-methylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide

C24H30BrClN4O — CID 144721525

About 4-[[1-[(3-chloro-5-methylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide

4-[[1-[(3-chloro-5-methylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide (PubChem CID 144721525) has the molecular formula C24H30BrClN4O and a molecular weight of 505.89 g/mol. Its IUPAC name is 4-[[1-[(3-chloro-5-methylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide.

Molecular Properties

• Compound Name: 4-[[1-[(3-chloro-5-methylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide
• PubChem CID: 144721525
• Molecular Formula: C24H30BrClN4O
• Molecular Weight: 505.89 g/mol
• Exact Mass: 504.13
• IUPAC Name: 4-[[1-[(3-chloro-5-methylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide
• SMILES: [H]/N=C(\Br)n1cc(C2CC2)c(OCC2(C)CCN(Cc3cc(C)cc(Cl)c3)CC2)c/c1=N\[H]
• InChI: InChI=1S/C24H30BrClN4O/c1-16-9-17(11-19(26)10-16)13-29-7-5-24(2,6-8-29)15-31-21-12-22(27)30(23(25)28)14-20(21)18-3-4-18/h9-12,14,18,27-28H,3-8,13,15H2,1-2H3/b27-22+,28-23+
• InChIKey: BLUWIBRKBJCUHH-OGNOVMCBSA-N
• XLogP: 5.67
• TPSA: 65.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.89
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 4-[[1-[(3-chloro-5-methylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide?

The IUPAC name of 4-[[1-[(3-chloro-5-methylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide (CID 144721525) is 4-[[1-[(3-chloro-5-methylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide.

What is the SMILES notation for 4-[[1-[(3-chloro-5-methylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide?

The canonical SMILES for 4-[[1-[(3-chloro-5-methylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide is [H]/N=C(\Br)n1cc(C2CC2)c(OCC2(C)CCN(Cc3cc(C)cc(Cl)c3)CC2)c/c1=N\[H].

What is the InChIKey of 4-[[1-[(3-chloro-5-methylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide?

The InChIKey is BLUWIBRKBJCUHH-OGNOVMCBSA-N. The full InChI is InChI=1S/C24H30BrClN4O/c1-16-9-17(11-19(26)10-16)13-29-7-5-24(2,6-8-29)15-31-21-12-22(27)30(23(25)28)14-20(21)18-3-4-18/h9-12,14,18,27-28H,3-8,13,15H2,1-2H3/b27-22+,28-23+.

What are the key properties of 4-[[1-[(3-chloro-5-methylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide?

4-[[1-[(3-chloro-5-methylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide has a molecular weight of 505.89 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(3-chloro-5-methylphenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-iminopyridine-1-carboximidoyl bromide is sourced from PubChem (CID 144721525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).