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

C26H34BrClN2O2 — CID 22675402

IUPAC3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide
SMILESCC(C)Oc1ccc(Br)c(CC2CCN(CCc3cc(Cl)cc(C(=O)N(C)C)c3)CC2)c1
InChIInChI=1S/C26H34BrClN2O2/c1-18(2)32-24-5-6-25(27)21(17-24)13-19-7-10-30(11-8-19)12-9-20-14-22(16-23(28)15-20)26(31)29(3)4/h5-6,14-19H,7-13H2,1-4H3
InChIKeyZGWXWAVZGXKPDZ-UHFFFAOYSA-N
MW521.93 g/mol
LogP6.09
Rot. Bonds8

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

3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide (PubChem CID 22675402) has the molecular formula C26H34BrClN2O2 and a molecular weight of 521.93 g/mol. Its IUPAC name is 3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide
PubChem CID22675402
Molecular FormulaC26H34BrClN2O2
Molecular Weight521.93 g/mol
Exact Mass520.15
IUPAC Name3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide
SMILESCC(C)Oc1ccc(Br)c(CC2CCN(CCc3cc(Cl)cc(C(=O)N(C)C)c3)CC2)c1
InChIInChI=1S/C26H34BrClN2O2/c1-18(2)32-24-5-6-25(27)21(17-24)13-19-7-10-30(11-8-19)12-9-20-14-22(16-23(28)15-20)26(31)29(3)4/h5-6,14-19H,7-13H2,1-4H3
InChIKeyZGWXWAVZGXKPDZ-UHFFFAOYSA-N
XLogP6.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.93
LogP ≤ 56.09
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-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide (CID 22675402) is 3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide is CC(C)Oc1ccc(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-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide?
The InChIKey is ZGWXWAVZGXKPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrClN2O2/c1-18(2)32-24-5-6-25(27)21(17-24)13-19-7-10-30(11-8-19)12-9-20-14-22(16-23(28)15-20)26(31)29(3)4/h5-6,14-19H,7-13H2,1-4H3.
What are the key properties of 3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide?
3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide has a molecular weight of 521.93 g/mol, XLogP of 6.09, 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-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 22675402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).