4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide

C₂₃H₂₉ClN₄O — CID 111075115

About 4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide

4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111075115) has the molecular formula C₂₃H₂₉ClN₄O and a molecular weight of 412.97 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide
• PubChem CID: 111075115
• Molecular Formula: C₂₃H₂₉ClN₄O
• Molecular Weight: 412.97 g/mol
• Exact Mass: 412.20
• IUPAC Name: 4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide
• SMILES: N/C(=N\CC1CCCOC1c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C23H29ClN4O/c24-20-8-10-21(11-9-20)27-12-14-28(15-13-27)23(25)26-17-19-7-4-16-29-22(19)18-5-2-1-3-6-18/h1-3,5-6,8-11,19,22H,4,7,12-17H2,(H2,25,26)
• InChIKey: ARXZGNNOPDDNJP-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 54.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.97
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide?

The IUPAC name of 4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide (CID 111075115) is 4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide.

What is the SMILES notation for 4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide?

The canonical SMILES for 4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide is N/C(=N\CC1CCCOC1c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1.

What is the InChIKey of 4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide?

The InChIKey is ARXZGNNOPDDNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O/c24-20-8-10-21(11-9-20)27-12-14-28(15-13-27)23(25)26-17-19-7-4-16-29-22(19)18-5-2-1-3-6-18/h1-3,5-6,8-11,19,22H,4,7,12-17H2,(H2,25,26).

What are the key properties of 4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide?

4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 412.97 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111075115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111075115 — identifiers, structure, computed properties (public domain)

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