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

C25H32BrClN2O2 — CID 22675287

IUPAC3-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide
SMILESCCOc1ccc(Br)c(CC2CCN(CCc3cc(Cl)cc(C(=O)N(C)C)c3)CC2)c1
InChIInChI=1S/C25H32BrClN2O2/c1-4-31-23-5-6-24(26)20(17-23)13-18-7-10-29(11-8-18)12-9-19-14-21(16-22(27)15-19)25(30)28(2)3/h5-6,14-18H,4,7-13H2,1-3H3
InChIKeyNGXNEINFCCXEST-UHFFFAOYSA-N
MW507.90 g/mol
LogP5.70
Rot. Bonds8

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

3-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide (PubChem CID 22675287) has the molecular formula C25H32BrClN2O2 and a molecular weight of 507.90 g/mol. Its IUPAC name is 3-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide
PubChem CID22675287
Molecular FormulaC25H32BrClN2O2
Molecular Weight507.90 g/mol
Exact Mass506.13
IUPAC Name3-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide
SMILESCCOc1ccc(Br)c(CC2CCN(CCc3cc(Cl)cc(C(=O)N(C)C)c3)CC2)c1
InChIInChI=1S/C25H32BrClN2O2/c1-4-31-23-5-6-24(26)20(17-23)13-18-7-10-29(11-8-18)12-9-19-14-21(16-22(27)15-19)25(30)28(2)3/h5-6,14-18H,4,7-13H2,1-3H3
InChIKeyNGXNEINFCCXEST-UHFFFAOYSA-N
XLogP5.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.90
LogP ≤ 55.70
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-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide (CID 22675287) is 3-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide is CCOc1ccc(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-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide?
The InChIKey is NGXNEINFCCXEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrClN2O2/c1-4-31-23-5-6-24(26)20(17-23)13-18-7-10-29(11-8-18)12-9-19-14-21(16-22(27)15-19)25(30)28(2)3/h5-6,14-18H,4,7-13H2,1-3H3.
What are the key properties of 3-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide?
3-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide has a molecular weight of 507.90 g/mol, XLogP of 5.70, 8 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-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 22675287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).