(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]butan-2-amine

C29H52ClN3O — CID 58458076

About (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]butan-2-amine

(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]butan-2-amine (PubChem CID 58458076) has the molecular formula C29H52ClN3O and a molecular weight of 494.21 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]butan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]butan-2-amine
• PubChem CID: 58458076
• Molecular Formula: C29H52ClN3O
• Molecular Weight: 494.21 g/mol
• Exact Mass: 493.38
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]butan-2-amine
• SMILES: CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NCC1CCN(COC(C)(C)C)CC1
• InChI: InChI=1S/C29H52ClN3O/c1-22(2)27(31-18-23-12-15-32(16-13-23)21-34-28(3,4)5)19-33-17-14-26(29(6,7)20-33)24-8-10-25(30)11-9-24/h8,10-11,22-24,26-27,31H,9,12-21H2,1-7H3/t24?,26?,27-/m0/s1
• InChIKey: CVXQBBKXSLUBSC-SDMRFKEVSA-N
• XLogP: 6.13
• TPSA: 27.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.21
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]butan-2-amine?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]butan-2-amine (CID 58458076) is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]butan-2-amine.

What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]butan-2-amine?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]butan-2-amine is CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NCC1CCN(COC(C)(C)C)CC1.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]butan-2-amine?

The InChIKey is CVXQBBKXSLUBSC-SDMRFKEVSA-N. The full InChI is InChI=1S/C29H52ClN3O/c1-22(2)27(31-18-23-12-15-32(16-13-23)21-34-28(3,4)5)19-33-17-14-26(29(6,7)20-33)24-8-10-25(30)11-9-24/h8,10-11,22-24,26-27,31H,9,12-21H2,1-7H3/t24?,26?,27-/m0/s1.

What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]butan-2-amine?

(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]butan-2-amine has a molecular weight of 494.21 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]butan-2-amine is sourced from PubChem (CID 58458076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).