3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide

C22H25BrN2O4 — CID 108935231

IUPAC3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)N2CCC(CNC(=O)c3cccc(Br)c3)CC2)cc1OC
InChIInChI=1S/C22H25BrN2O4/c1-28-19-7-6-17(13-20(19)29-2)22(27)25-10-8-15(9-11-25)14-24-21(26)16-4-3-5-18(23)12-16/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,24,26)
InChIKeyOTNUWLHLSRVRHM-UHFFFAOYSA-N
MW461.36 g/mol
LogP3.75
Rot. Bonds6

About 3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide

3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide (PubChem CID 108935231) has the molecular formula C22H25BrN2O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is 3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
PubChem CID108935231
Molecular FormulaC22H25BrN2O4
Molecular Weight461.36 g/mol
Exact Mass460.10
IUPAC Name3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)N2CCC(CNC(=O)c3cccc(Br)c3)CC2)cc1OC
InChIInChI=1S/C22H25BrN2O4/c1-28-19-7-6-17(13-20(19)29-2)22(27)25-10-8-15(9-11-25)14-24-21(26)16-4-3-5-18(23)12-16/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,24,26)
InChIKeyOTNUWLHLSRVRHM-UHFFFAOYSA-N
XLogP3.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dichloro-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 108935184
N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]pyridine-3-carboxamide
CID 108924568
3,4-dimethoxy-N-[[1-(naphthalene-1-carbonyl)piperidin-4-yl]methyl]benzamide
CID 108935320
2-chloro-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 108935229
N-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]-3,4-dimethoxybenzamide
CID 108935228
3-methoxy-N-[[1-(3-methoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 17385439
N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-2-sulfanylbenzamide
CID 108935334
(3,4-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646390
3-bromo-N-[(1-ethylpiperidin-4-yl)methyl]benzamide
CID 61383553
N-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-3,4-dimethoxybenzamide
CID 108935484
3,4-dimethoxy-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]benzamide
CID 108935524
3,4-dimethoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 110737466

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide (CID 108935231) is 3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide is COc1ccc(C(=O)N2CCC(CNC(=O)c3cccc(Br)c3)CC2)cc1OC.
What is the InChIKey of 3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide?
The InChIKey is OTNUWLHLSRVRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4/c1-28-19-7-6-17(13-20(19)29-2)22(27)25-10-8-15(9-11-25)14-24-21(26)16-4-3-5-18(23)12-16/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,24,26).
What are the key properties of 3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide?
3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 461.36 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 108935231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).