3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide

C22H27BrN2O2 — CID 10159820

IUPAC3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide
SMILESCOc1ccc(Br)c(CC2CCN(CCc3cccc(C(N)=O)c3)CC2)c1
InChIInChI=1S/C22H27BrN2O2/c1-27-20-5-6-21(23)19(15-20)14-17-8-11-25(12-9-17)10-7-16-3-2-4-18(13-16)22(24)26/h2-6,13,15,17H,7-12,14H2,1H3,(H2,24,26)
InChIKeyQLXAPEXQQXXSLS-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.05
Rot. Bonds7

About 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide

3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide (PubChem CID 10159820) has the molecular formula C22H27BrN2O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide
PubChem CID10159820
Molecular FormulaC22H27BrN2O2
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide
SMILESCOc1ccc(Br)c(CC2CCN(CCc3cccc(C(N)=O)c3)CC2)c1
InChIInChI=1S/C22H27BrN2O2/c1-27-20-5-6-21(23)19(15-20)14-17-8-11-25(12-9-17)10-7-16-3-2-4-18(13-16)22(24)26/h2-6,13,15,17H,7-12,14H2,1H3,(H2,24,26)
InChIKeyQLXAPEXQQXXSLS-UHFFFAOYSA-N
XLogP4.05
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide
CID 10115412
3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide
CID 22675326
3-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide
CID 10138576
2-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanol
CID 23029899
4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide
CID 23030147
1-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 23029903
4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine
CID 23029159
1-benzyl-4-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-methylimidazolidin-2-one
CID 23029094
4-[(2-bromo-5-chlorophenyl)methyl]-1-[2-(3-ethoxyphenyl)ethyl]piperidine
CID 22675311
1-[2-(3-methoxyphenyl)ethyl]piperidin-4-ol
CID 82083424
N-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]methanesulfonamide
CID 59105364
N-[4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propanamide
CID 23029894

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide?
The IUPAC name of 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide (CID 10159820) is 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide?
The canonical SMILES for 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide is COc1ccc(Br)c(CC2CCN(CCc3cccc(C(N)=O)c3)CC2)c1.
What is the InChIKey of 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide?
The InChIKey is QLXAPEXQQXXSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O2/c1-27-20-5-6-21(23)19(15-20)14-17-8-11-25(12-9-17)10-7-16-3-2-4-18(13-16)22(24)26/h2-6,13,15,17H,7-12,14H2,1H3,(H2,24,26).
What are the key properties of 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide?
3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide has a molecular weight of 431.37 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 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]benzamide is sourced from PubChem (CID 10159820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).