3-(4-chlorophenyl)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]piperidine-1-carboximidamide

C30H44ClN5O3 — CID 21018627

About 3-(4-chlorophenyl)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]piperidine-1-carboximidamide

3-(4-chlorophenyl)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]piperidine-1-carboximidamide (PubChem CID 21018627) has the molecular formula C30H44ClN5O3 and a molecular weight of 558.17 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]piperidine-1-carboximidamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]piperidine-1-carboximidamide
• PubChem CID: 21018627
• Molecular Formula: C30H44ClN5O3
• Molecular Weight: 558.17 g/mol
• Exact Mass: 557.31
• IUPAC Name: 3-(4-chlorophenyl)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]piperidine-1-carboximidamide
• SMILES: [H]/N=C(\N)N1CCC(C(=O)N2CCC(CN3C(=O)OCC3(C)C)(C3CCCCC3)CC2)C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C30H44ClN5O3/c1-29(2)20-39-28(38)36(29)19-30(22-6-4-3-5-7-22)13-16-34(17-14-30)26(37)24-12-15-35(27(32)33)18-25(24)21-8-10-23(31)11-9-21/h8-11,22,24-25H,3-7,12-20H2,1-2H3,(H3,32,33)
• InChIKey: GAGPEAGIULECIM-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.17
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
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 3-(4-chlorophenyl)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]piperidine-1-carboximidamide?

The IUPAC name of 3-(4-chlorophenyl)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]piperidine-1-carboximidamide (CID 21018627) is 3-(4-chlorophenyl)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]piperidine-1-carboximidamide.

What is the SMILES notation for 3-(4-chlorophenyl)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]piperidine-1-carboximidamide?

The canonical SMILES for 3-(4-chlorophenyl)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]piperidine-1-carboximidamide is [H]/N=C(\N)N1CCC(C(=O)N2CCC(CN3C(=O)OCC3(C)C)(C3CCCCC3)CC2)C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 3-(4-chlorophenyl)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]piperidine-1-carboximidamide?

The InChIKey is GAGPEAGIULECIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44ClN5O3/c1-29(2)20-39-28(38)36(29)19-30(22-6-4-3-5-7-22)13-16-34(17-14-30)26(37)24-12-15-35(27(32)33)18-25(24)21-8-10-23(31)11-9-21/h8-11,22,24-25H,3-7,12-20H2,1-2H3,(H3,32,33).

What are the key properties of 3-(4-chlorophenyl)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]piperidine-1-carboximidamide?

3-(4-chlorophenyl)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]piperidine-1-carboximidamide has a molecular weight of 558.17 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-4-[4-cyclohexyl-4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidine-1-carbonyl]piperidine-1-carboximidamide is sourced from PubChem (CID 21018627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).