N-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-(2-methoxyethyl)acetamide

C26H40BrClN2O2 — CID 23029180

IUPACN-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(C)=O)C1CCC(CCCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1
InChIInChI=1S/C26H40BrClN2O2/c1-20(31)30(16-17-32-2)25-8-5-21(6-9-25)4-3-13-29-14-11-22(12-15-29)18-23-19-24(28)7-10-26(23)27/h7,10,19,21-22,25H,3-6,8-9,11-18H2,1-2H3
InChIKeyLDKUCJGPGRVOLO-UHFFFAOYSA-N
MW527.98 g/mol
LogP6.19
Rot. Bonds10

About N-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-(2-methoxyethyl)acetamide

N-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-(2-methoxyethyl)acetamide (PubChem CID 23029180) has the molecular formula C26H40BrClN2O2 and a molecular weight of 527.98 g/mol. Its IUPAC name is N-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-(2-methoxyethyl)acetamide
PubChem CID23029180
Molecular FormulaC26H40BrClN2O2
Molecular Weight527.98 g/mol
Exact Mass526.20
IUPAC NameN-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(C)=O)C1CCC(CCCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1
InChIInChI=1S/C26H40BrClN2O2/c1-20(31)30(16-17-32-2)25-8-5-21(6-9-25)4-3-13-29-14-11-22(12-15-29)18-23-19-24(28)7-10-26(23)27/h7,10,19,21-22,25H,3-6,8-9,11-18H2,1-2H3
InChIKeyLDKUCJGPGRVOLO-UHFFFAOYSA-N
XLogP6.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.98
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-(2-methoxyethyl)acetamide (CID 23029180) is N-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-(2-methoxyethyl)acetamide is COCCN(C(C)=O)C1CCC(CCCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1.
What is the InChIKey of N-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-(2-methoxyethyl)acetamide?
The InChIKey is LDKUCJGPGRVOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40BrClN2O2/c1-20(31)30(16-17-32-2)25-8-5-21(6-9-25)4-3-13-29-14-11-22(12-15-29)18-23-19-24(28)7-10-26(23)27/h7,10,19,21-22,25H,3-6,8-9,11-18H2,1-2H3.
What are the key properties of N-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-(2-methoxyethyl)acetamide?
N-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 527.98 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 23029180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).