3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide

C24H30BrClN2O2 — CID 22675323

IUPAC3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide
SMILESCOc1ccc(Br)c(CC2CCN(CCc3cc(Cl)cc(C(=O)N(C)C)c3)CC2)c1
InChIInChI=1S/C24H30BrClN2O2/c1-27(2)24(29)20-13-18(14-21(26)15-20)8-11-28-9-6-17(7-10-28)12-19-16-22(30-3)4-5-23(19)25/h4-5,13-17H,6-12H2,1-3H3
InChIKeyFQNRIINRELQBJO-UHFFFAOYSA-N
MW493.87 g/mol
LogP5.31
Rot. Bonds7

About 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide

3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide (PubChem CID 22675323) has the molecular formula C24H30BrClN2O2 and a molecular weight of 493.87 g/mol. Its IUPAC name is 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide
PubChem CID22675323
Molecular FormulaC24H30BrClN2O2
Molecular Weight493.87 g/mol
Exact Mass492.12
IUPAC Name3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide
SMILESCOc1ccc(Br)c(CC2CCN(CCc3cc(Cl)cc(C(=O)N(C)C)c3)CC2)c1
InChIInChI=1S/C24H30BrClN2O2/c1-27(2)24(29)20-13-18(14-21(26)15-20)8-11-28-9-6-17(7-10-28)12-19-16-22(30-3)4-5-23(19)25/h4-5,13-17H,6-12H2,1-3H3
InChIKeyFQNRIINRELQBJO-UHFFFAOYSA-N
XLogP5.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.87
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide (CID 22675323) is 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide is COc1ccc(Br)c(CC2CCN(CCc3cc(Cl)cc(C(=O)N(C)C)c3)CC2)c1.
What is the InChIKey of 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide?
The InChIKey is FQNRIINRELQBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrClN2O2/c1-27(2)24(29)20-13-18(14-21(26)15-20)8-11-28-9-6-17(7-10-28)12-19-16-22(30-3)4-5-23(19)25/h4-5,13-17H,6-12H2,1-3H3.
What are the key properties of 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide?
3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide has a molecular weight of 493.87 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 22675323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).