1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid

C24H29BrN2O6 — CID 110495379

IUPAC1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(=O)N(C)Cc2cccc(N3CCC(C(=O)O)CC3)c2)c(Br)c(OC)c1OC
InChIInChI=1S/C24H29BrN2O6/c1-26(23(28)18-13-19(31-2)21(32-3)22(33-4)20(18)25)14-15-6-5-7-17(12-15)27-10-8-16(9-11-27)24(29)30/h5-7,12-13,16H,8-11,14H2,1-4H3,(H,29,30)
InChIKeyWETAKKLIHKRLQA-UHFFFAOYSA-N
MW521.41 g/mol
LogP4.05
Rot. Bonds8

About 1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid

1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid (PubChem CID 110495379) has the molecular formula C24H29BrN2O6 and a molecular weight of 521.41 g/mol. Its IUPAC name is 1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
PubChem CID110495379
Molecular FormulaC24H29BrN2O6
Molecular Weight521.41 g/mol
Exact Mass520.12
IUPAC Name1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(=O)N(C)Cc2cccc(N3CCC(C(=O)O)CC3)c2)c(Br)c(OC)c1OC
InChIInChI=1S/C24H29BrN2O6/c1-26(23(28)18-13-19(31-2)21(32-3)22(33-4)20(18)25)14-15-6-5-7-17(12-15)27-10-8-16(9-11-27)24(29)30/h5-7,12-13,16H,8-11,14H2,1-4H3,(H,29,30)
InChIKeyWETAKKLIHKRLQA-UHFFFAOYSA-N
XLogP4.05
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.41
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495412
1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495277
1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110504610
1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495402
1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495411
1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110504593
1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495363
1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495389
1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495365
1-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperidine-4-carboxylic acid
CID 84754136
3,4,5-trimethoxy-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 24551923
2-bromo-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 113095826

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid (CID 110495379) is 1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid is COc1cc(C(=O)N(C)Cc2cccc(N3CCC(C(=O)O)CC3)c2)c(Br)c(OC)c1OC.
What is the InChIKey of 1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid?
The InChIKey is WETAKKLIHKRLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O6/c1-26(23(28)18-13-19(31-2)21(32-3)22(33-4)20(18)25)14-15-6-5-7-17(12-15)27-10-8-16(9-11-27)24(29)30/h5-7,12-13,16H,8-11,14H2,1-4H3,(H,29,30).
What are the key properties of 1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid?
1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 521.41 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 110495379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).