N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine

C36H62ClN5O — CID 67680707

About N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine

N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine (PubChem CID 67680707) has the molecular formula C36H62ClN5O and a molecular weight of 616.38 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine.

Molecular Properties

• Compound Name: N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine
• PubChem CID: 67680707
• Molecular Formula: C36H62ClN5O
• Molecular Weight: 616.38 g/mol
• Exact Mass: 615.46
• IUPAC Name: N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine
• SMILES: CN1CCC(C(C2CCN(C)CC2)C(CC(C)(C)Oc2ccc(Cl)cc2)N(C2CCN(C)CC2)C2CCN(C)CC2)CC1
• InChI: InChI=1S/C36H62ClN5O/c1-36(2,43-33-9-7-30(37)8-10-33)27-34(35(28-11-19-38(3)20-12-28)29-13-21-39(4)22-14-29)42(31-15-23-40(5)24-16-31)32-17-25-41(6)26-18-32/h7-10,28-29,31-32,34-35H,11-27H2,1-6H3
• InChIKey: YIQHSHABAHJYTM-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 25.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.38
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine?

The IUPAC name of N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine (CID 67680707) is N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine.

What is the SMILES notation for N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine?

The canonical SMILES for N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine is CN1CCC(C(C2CCN(C)CC2)C(CC(C)(C)Oc2ccc(Cl)cc2)N(C2CCN(C)CC2)C2CCN(C)CC2)CC1.

What is the InChIKey of N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine?

The InChIKey is YIQHSHABAHJYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62ClN5O/c1-36(2,43-33-9-7-30(37)8-10-33)27-34(35(28-11-19-38(3)20-12-28)29-13-21-39(4)22-14-29)42(31-15-23-40(5)24-16-31)32-17-25-41(6)26-18-32/h7-10,28-29,31-32,34-35H,11-27H2,1-6H3.

What are the key properties of N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine?

N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine has a molecular weight of 616.38 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 67680707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).