(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine

C26H50ClN3O — CID 58457611

About (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine

(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58457611) has the molecular formula C26H50ClN3O and a molecular weight of 456.16 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine
• PubChem CID: 58457611
• Molecular Formula: C26H50ClN3O
• Molecular Weight: 456.16 g/mol
• Exact Mass: 455.36
• IUPAC Name: (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine
• SMILES: COCCN1CC[C@@H](CN[C@@H](CN2CC[C@H](C3CCC(Cl)CC3)C(C)(C)C2)C(C)C)C1
• InChI: InChI=1S/C26H50ClN3O/c1-20(2)25(28-16-21-10-12-29(17-21)14-15-31-5)18-30-13-11-24(26(3,4)19-30)22-6-8-23(27)9-7-22/h20-25,28H,6-19H2,1-5H3/t21-,22?,23?,24+,25-/m0/s1
• InChIKey: AHXAZWQQCXRTSA-FDWNNBTJSA-N
• XLogP: 4.71
• TPSA: 27.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.16
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine (CID 58457611) is (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine.

What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine?

The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine is COCCN1CC[C@@H](CN[C@@H](CN2CC[C@H](C3CCC(Cl)CC3)C(C)(C)C2)C(C)C)C1.

What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine?

The InChIKey is AHXAZWQQCXRTSA-FDWNNBTJSA-N. The full InChI is InChI=1S/C26H50ClN3O/c1-20(2)25(28-16-21-10-12-29(17-21)14-15-31-5)18-30-13-11-24(26(3,4)19-30)22-6-8-23(27)9-7-22/h20-25,28H,6-19H2,1-5H3/t21-,22?,23?,24+,25-/m0/s1.

What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine?

(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 456.16 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).