3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide

C22H27BrN2O3 — CID 1406329

IUPAC3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide
SMILESCOc1cc(Br)c(CCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1OC
InChIInChI=1S/C22H27BrN2O3/c1-27-20-14-16(19(23)15-21(20)28-2)6-11-22(26)24-17-7-9-18(10-8-17)25-12-4-3-5-13-25/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,24,26)
InChIKeySFAKNFHPZUXPIP-UHFFFAOYSA-N
MW447.37 g/mol
LogP5.03
Rot. Bonds7

About 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide

3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide (PubChem CID 1406329) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide
PubChem CID1406329
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Name3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide
SMILESCOc1cc(Br)c(CCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1OC
InChIInChI=1S/C22H27BrN2O3/c1-27-20-14-16(19(23)15-21(20)28-2)6-11-22(26)24-17-7-9-18(10-8-17)25-12-4-3-5-13-25/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,24,26)
InChIKeySFAKNFHPZUXPIP-UHFFFAOYSA-N
XLogP5.03
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methoxyphenyl)propanamide
CID 1406231
methyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate
CID 1406242
3-(3,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 26689927
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide
CID 19236734
2-(2,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 78804056
4-(2-methoxy-5-methylphenyl)-4-oxo-N-(4-piperidin-1-ylphenyl)butanamide
CID 18107404
2-(3,4-dimethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 109009591
3-methylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 18165019
2-methylpropyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate
CID 1406247
N-[4-(azepan-1-yl)phenyl]butanamide
CID 60593025
3-(2-methoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109039433
methyl 4-[3-(4-pyrrolidin-1-ylphenyl)propanoylamino]benzoate
CID 110650646

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide?
The IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide (CID 1406329) is 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide.
What is the SMILES notation for 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide?
The canonical SMILES for 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide is COc1cc(Br)c(CCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1OC.
What is the InChIKey of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide?
The InChIKey is SFAKNFHPZUXPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-27-20-14-16(19(23)15-21(20)28-2)6-11-22(26)24-17-7-9-18(10-8-17)25-12-4-3-5-13-25/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,24,26).
What are the key properties of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide?
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide has a molecular weight of 447.37 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide is sourced from PubChem (CID 1406329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).