3-(3-bromo-4-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide

C22H27BrN2O2 — CID 34453729

IUPAC3-(3-bromo-4-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide
SMILESCOc1ccc(CCC(=O)Nc2cccc(CN3CCCCC3)c2)cc1Br
InChIInChI=1S/C22H27BrN2O2/c1-27-21-10-8-17(15-20(21)23)9-11-22(26)24-19-7-5-6-18(14-19)16-25-12-3-2-4-13-25/h5-8,10,14-15H,2-4,9,11-13,16H2,1H3,(H,24,26)
InChIKeyJRTNUKFNIANNBK-UHFFFAOYSA-N
MW431.37 g/mol
LogP5.01
Rot. Bonds7

About 3-(3-bromo-4-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide

3-(3-bromo-4-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide (PubChem CID 34453729) has the molecular formula C22H27BrN2O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide
PubChem CID34453729
Molecular FormulaC22H27BrN2O2
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name3-(3-bromo-4-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide
SMILESCOc1ccc(CCC(=O)Nc2cccc(CN3CCCCC3)c2)cc1Br
InChIInChI=1S/C22H27BrN2O2/c1-27-21-10-8-17(15-20(21)23)9-11-22(26)24-19-7-5-6-18(14-19)16-25-12-3-2-4-13-25/h5-8,10,14-15H,2-4,9,11-13,16H2,1H3,(H,24,26)
InChIKeyJRTNUKFNIANNBK-UHFFFAOYSA-N
XLogP5.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]propanamide
CID 49360462
N-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-(4-sulfamoylphenyl)propanamide
CID 46410718
N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 60755428
3-(1-methylpyrazol-4-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 131933215
4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 131936661
N-[3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]phenyl]thiophene-2-carboxamide
CID 46568166
N-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 9341227
4-(methylamino)-N-[3-(piperidin-1-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119852953
3,4,5-trimethoxy-N-[2-oxo-2-[3-(piperidin-1-ylmethyl)anilino]ethyl]benzamide
CID 38842437
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylphenyl)acetamide
CID 8721089
2-(methylamino)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 43704904
N-(4-acetamido-3-methylphenyl)-3-(3-bromo-4-methoxyphenyl)propanamide
CID 38016381

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide (CID 34453729) is 3-(3-bromo-4-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide is COc1ccc(CCC(=O)Nc2cccc(CN3CCCCC3)c2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide?
The InChIKey is JRTNUKFNIANNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O2/c1-27-21-10-8-17(15-20(21)23)9-11-22(26)24-19-7-5-6-18(14-19)16-25-12-3-2-4-13-25/h5-8,10,14-15H,2-4,9,11-13,16H2,1H3,(H,24,26).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide?
3-(3-bromo-4-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide has a molecular weight of 431.37 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 34453729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).