(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3R)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-3-yl]ethyl]butan-2-amine

C29H54ClN3O — CID 58458085

About (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3R)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-3-yl]ethyl]butan-2-amine

(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3R)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-3-yl]ethyl]butan-2-amine (PubChem CID 58458085) has the molecular formula C29H54ClN3O and a molecular weight of 496.22 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3R)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-3-yl]ethyl]butan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3R)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-3-yl]ethyl]butan-2-amine
• PubChem CID: 58458085
• Molecular Formula: C29H54ClN3O
• Molecular Weight: 496.22 g/mol
• Exact Mass: 495.40
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3R)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-3-yl]ethyl]butan-2-amine
• SMILES: CC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NCC[C@@H]1CCN(COC(C)(C)C)C1
• InChI: InChI=1S/C29H54ClN3O/c1-22(2)27(31-15-12-23-13-16-33(18-23)21-34-28(3,4)5)19-32-17-14-26(29(6,7)20-32)24-8-10-25(30)11-9-24/h8,10,22-27,31H,9,11-21H2,1-7H3/t23-,24?,25?,26?,27+/m1/s1
• InChIKey: DCQAHQGKMZZVDO-RNBHZNHBSA-N
• XLogP: 6.01
• TPSA: 27.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.22
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3R)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-3-yl]ethyl]butan-2-amine?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3R)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-3-yl]ethyl]butan-2-amine (CID 58458085) is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3R)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-3-yl]ethyl]butan-2-amine.

What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3R)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-3-yl]ethyl]butan-2-amine?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3R)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-3-yl]ethyl]butan-2-amine is CC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NCC[C@@H]1CCN(COC(C)(C)C)C1.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3R)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-3-yl]ethyl]butan-2-amine?

The InChIKey is DCQAHQGKMZZVDO-RNBHZNHBSA-N. The full InChI is InChI=1S/C29H54ClN3O/c1-22(2)27(31-15-12-23-13-16-33(18-23)21-34-28(3,4)5)19-32-17-14-26(29(6,7)20-32)24-8-10-25(30)11-9-24/h8,10,22-27,31H,9,11-21H2,1-7H3/t23-,24?,25?,26?,27+/m1/s1.

What are the key properties of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3R)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-3-yl]ethyl]butan-2-amine?

(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3R)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-3-yl]ethyl]butan-2-amine has a molecular weight of 496.22 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3R)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-3-yl]ethyl]butan-2-amine is sourced from PubChem (CID 58458085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).