(2-amino-5-chlorophenyl)-piperidin-4-ylmethanone;tert-butyl 4-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-1-carboxylate;hydrochloride

C34H47Cl3N4O6 — CID 162168140

About (2-amino-5-chlorophenyl)-piperidin-4-ylmethanone;tert-butyl 4-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-1-carboxylate;hydrochloride

(2-amino-5-chlorophenyl)-piperidin-4-ylmethanone;tert-butyl 4-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-1-carboxylate;hydrochloride (PubChem CID 162168140) has the molecular formula C34H47Cl3N4O6 and a molecular weight of 714.13 g/mol. Its IUPAC name is (2-amino-5-chlorophenyl)-piperidin-4-ylmethanone;tert-butyl 4-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: (2-amino-5-chlorophenyl)-piperidin-4-ylmethanone;tert-butyl 4-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-1-carboxylate;hydrochloride
• PubChem CID: 162168140
• Molecular Formula: C34H47Cl3N4O6
• Molecular Weight: 714.13 g/mol
• Exact Mass: 712.26
• IUPAC Name: (2-amino-5-chlorophenyl)-piperidin-4-ylmethanone;tert-butyl 4-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-1-carboxylate;hydrochloride
• SMILES: CC(C)(C)OC(=O)Nc1ccc(Cl)cc1C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.Cl.Nc1ccc(Cl)cc1C(=O)C1CCNCC1
• InChI: InChI=1S/C22H31ClN2O5.C12H15ClN2O.ClH/c1-21(2,3)29-19(27)24-17-8-7-15(23)13-16(17)18(26)14-9-11-25(12-10-14)20(28)30-22(4,5)6;13-9-1-2-11(14)10(7-9)12(16)8-3-5-15-6-4-8;/h7-8,13-14H,9-12H2,1-6H3,(H,24,27);1-2,7-8,15H,3-6,14H2;1H
• InChIKey: JSQLPWYTFQGKPO-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.13
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-chlorophenyl)-piperidin-4-ylmethanone;tert-butyl 4-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-1-carboxylate;hydrochloride?

The IUPAC name of (2-amino-5-chlorophenyl)-piperidin-4-ylmethanone;tert-butyl 4-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-1-carboxylate;hydrochloride (CID 162168140) is (2-amino-5-chlorophenyl)-piperidin-4-ylmethanone;tert-butyl 4-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-1-carboxylate;hydrochloride.

What is the SMILES notation for (2-amino-5-chlorophenyl)-piperidin-4-ylmethanone;tert-butyl 4-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-1-carboxylate;hydrochloride?

The canonical SMILES for (2-amino-5-chlorophenyl)-piperidin-4-ylmethanone;tert-butyl 4-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)Nc1ccc(Cl)cc1C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.Cl.Nc1ccc(Cl)cc1C(=O)C1CCNCC1.

What is the InChIKey of (2-amino-5-chlorophenyl)-piperidin-4-ylmethanone;tert-butyl 4-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-1-carboxylate;hydrochloride?

The InChIKey is JSQLPWYTFQGKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O5.C12H15ClN2O.ClH/c1-21(2,3)29-19(27)24-17-8-7-15(23)13-16(17)18(26)14-9-11-25(12-10-14)20(28)30-22(4,5)6;13-9-1-2-11(14)10(7-9)12(16)8-3-5-15-6-4-8;/h7-8,13-14H,9-12H2,1-6H3,(H,24,27);1-2,7-8,15H,3-6,14H2;1H.

What are the key properties of (2-amino-5-chlorophenyl)-piperidin-4-ylmethanone;tert-butyl 4-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-1-carboxylate;hydrochloride?

(2-amino-5-chlorophenyl)-piperidin-4-ylmethanone;tert-butyl 4-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-1-carboxylate;hydrochloride has a molecular weight of 714.13 g/mol, XLogP of 8.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-5-chlorophenyl)-piperidin-4-ylmethanone;tert-butyl 4-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 162168140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).