1-[(3-chlorophenyl)methyl]piperidin-3-amine;3-[6-[[[1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C38H46Cl2N6O3 — CID 174225069

About 1-[(3-chlorophenyl)methyl]piperidin-3-amine;3-[6-[[[1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

1-[(3-chlorophenyl)methyl]piperidin-3-amine;3-[6-[[[1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174225069) has the molecular formula C38H46Cl2N6O3 and a molecular weight of 705.73 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]piperidin-3-amine;3-[6-[[[1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 1-[(3-chlorophenyl)methyl]piperidin-3-amine;3-[6-[[[1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 174225069
• Molecular Formula: C38H46Cl2N6O3
• Molecular Weight: 705.73 g/mol
• Exact Mass: 704.30
• IUPAC Name: 1-[(3-chlorophenyl)methyl]piperidin-3-amine;3-[6-[[[1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: NC1CCCN(Cc2cccc(Cl)c2)C1.O=C1CCC(N2Cc3cc(CNC4CCCN(Cc5cccc(Cl)c5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C26H29ClN4O3.C12H17ClN2/c27-20-4-1-3-18(12-20)14-30-10-2-5-21(16-30)28-13-17-6-7-22-19(11-17)15-31(26(22)34)23-8-9-24(32)29-25(23)33;13-11-4-1-3-10(7-11)8-15-6-2-5-12(14)9-15/h1,3-4,6-7,11-12,21,23,28H,2,5,8-10,13-16H2,(H,29,32,33);1,3-4,7,12H,2,5-6,8-9,14H2
• InChIKey: UPOPMTNMFFKILO-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 111.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.73
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]piperidin-3-amine;3-[6-[[[1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 1-[(3-chlorophenyl)methyl]piperidin-3-amine;3-[6-[[[1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174225069) is 1-[(3-chlorophenyl)methyl]piperidin-3-amine;3-[6-[[[1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 1-[(3-chlorophenyl)methyl]piperidin-3-amine;3-[6-[[[1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 1-[(3-chlorophenyl)methyl]piperidin-3-amine;3-[6-[[[1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NC1CCCN(Cc2cccc(Cl)c2)C1.O=C1CCC(N2Cc3cc(CNC4CCCN(Cc5cccc(Cl)c5)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 1-[(3-chlorophenyl)methyl]piperidin-3-amine;3-[6-[[[1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UPOPMTNMFFKILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3.C12H17ClN2/c27-20-4-1-3-18(12-20)14-30-10-2-5-21(16-30)28-13-17-6-7-22-19(11-17)15-31(26(22)34)23-8-9-24(32)29-25(23)33;13-11-4-1-3-10(7-11)8-15-6-2-5-12(14)9-15/h1,3-4,6-7,11-12,21,23,28H,2,5,8-10,13-16H2,(H,29,32,33);1,3-4,7,12H,2,5-6,8-9,14H2.

What are the key properties of 1-[(3-chlorophenyl)methyl]piperidin-3-amine;3-[6-[[[1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

1-[(3-chlorophenyl)methyl]piperidin-3-amine;3-[6-[[[1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 705.73 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chlorophenyl)methyl]piperidin-3-amine;3-[6-[[[1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174225069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).