4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-N-ethyl-N-(2-methoxyethyl)cyclohexan-1-amine

C25H40BrClN2O — CID 23029224

IUPAC4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-N-ethyl-N-(2-methoxyethyl)cyclohexan-1-amine
SMILESCCN(CCOC)C1CCC(CCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1
InChIInChI=1S/C25H40BrClN2O/c1-3-29(16-17-30-2)24-7-4-20(5-8-24)10-13-28-14-11-21(12-15-28)18-22-19-23(27)6-9-25(22)26/h6,9,19-21,24H,3-5,7-8,10-18H2,1-2H3
InChIKeyJZGAALHILRWALX-UHFFFAOYSA-N
MW499.97 g/mol
LogP6.27
Rot. Bonds10

About 4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-N-ethyl-N-(2-methoxyethyl)cyclohexan-1-amine

4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-N-ethyl-N-(2-methoxyethyl)cyclohexan-1-amine (PubChem CID 23029224) has the molecular formula C25H40BrClN2O and a molecular weight of 499.97 g/mol. Its IUPAC name is 4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-N-ethyl-N-(2-methoxyethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-N-ethyl-N-(2-methoxyethyl)cyclohexan-1-amine
PubChem CID23029224
Molecular FormulaC25H40BrClN2O
Molecular Weight499.97 g/mol
Exact Mass498.20
IUPAC Name4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-N-ethyl-N-(2-methoxyethyl)cyclohexan-1-amine
SMILESCCN(CCOC)C1CCC(CCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1
InChIInChI=1S/C25H40BrClN2O/c1-3-29(16-17-30-2)24-7-4-20(5-8-24)10-13-28-14-11-21(12-15-28)18-22-19-23(27)6-9-25(22)26/h6,9,19-21,24H,3-5,7-8,10-18H2,1-2H3
InChIKeyJZGAALHILRWALX-UHFFFAOYSA-N
XLogP6.27
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.97
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-N-ethyl-N-(2-methoxyethyl)cyclohexan-1-amine?
The IUPAC name of 4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-N-ethyl-N-(2-methoxyethyl)cyclohexan-1-amine (CID 23029224) is 4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-N-ethyl-N-(2-methoxyethyl)cyclohexan-1-amine.
What is the SMILES notation for 4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-N-ethyl-N-(2-methoxyethyl)cyclohexan-1-amine?
The canonical SMILES for 4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-N-ethyl-N-(2-methoxyethyl)cyclohexan-1-amine is CCN(CCOC)C1CCC(CCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1.
What is the InChIKey of 4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-N-ethyl-N-(2-methoxyethyl)cyclohexan-1-amine?
The InChIKey is JZGAALHILRWALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40BrClN2O/c1-3-29(16-17-30-2)24-7-4-20(5-8-24)10-13-28-14-11-21(12-15-28)18-22-19-23(27)6-9-25(22)26/h6,9,19-21,24H,3-5,7-8,10-18H2,1-2H3.
What are the key properties of 4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-N-ethyl-N-(2-methoxyethyl)cyclohexan-1-amine?
4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-N-ethyl-N-(2-methoxyethyl)cyclohexan-1-amine has a molecular weight of 499.97 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]-N-ethyl-N-(2-methoxyethyl)cyclohexan-1-amine is sourced from PubChem (CID 23029224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).