6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-6-methyl-1H-pyridine-3-carboxylic acid

C23H25BrN2O3 — CID 70157709

IUPAC6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-6-methyl-1H-pyridine-3-carboxylic acid
SMILESCCN(Cc1cc(Br)ccc1OCc1ccccc1)C1(C)C=CC(C(=O)O)=CN1
InChIInChI=1S/C23H25BrN2O3/c1-3-26(23(2)12-11-18(14-25-23)22(27)28)15-19-13-20(24)9-10-21(19)29-16-17-7-5-4-6-8-17/h4-14,25H,3,15-16H2,1-2H3,(H,27,28)
InChIKeyFQNJNNDUPIPCBI-UHFFFAOYSA-N
MW457.37 g/mol
LogP4.69
Rot. Bonds8

About 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-6-methyl-1H-pyridine-3-carboxylic acid

6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-6-methyl-1H-pyridine-3-carboxylic acid (PubChem CID 70157709) has the molecular formula C23H25BrN2O3 and a molecular weight of 457.37 g/mol. Its IUPAC name is 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-6-methyl-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-6-methyl-1H-pyridine-3-carboxylic acid
PubChem CID70157709
Molecular FormulaC23H25BrN2O3
Molecular Weight457.37 g/mol
Exact Mass456.10
IUPAC Name6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-6-methyl-1H-pyridine-3-carboxylic acid
SMILESCCN(Cc1cc(Br)ccc1OCc1ccccc1)C1(C)C=CC(C(=O)O)=CN1
InChIInChI=1S/C23H25BrN2O3/c1-3-26(23(2)12-11-18(14-25-23)22(27)28)15-19-13-20(24)9-10-21(19)29-16-17-7-5-4-6-8-17/h4-14,25H,3,15-16H2,1-2H3,(H,27,28)
InChIKeyFQNJNNDUPIPCBI-UHFFFAOYSA-N
XLogP4.69
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid
CID 22105519
4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid
CID 20984290
1-(5-bromo-2-phenylmethoxyphenyl)-2-(3-ethylphenyl)ethanone
CID 161238238
6-methyl-6-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]-1H-pyridine-3-carboxylic acid
CID 67592977
(5-bromo-2-phenylmethoxyphenyl)methylcarbamic acid
CID 68634173
methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate
CID 22622546
2-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2H-pyridine-5-carboxylic acid
CID 70292670
ethyl 5-[(5-bromo-2-phenylmethoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazine-2-carboxylate
CID 22105557
6-[1-(5-bromo-2-phenylmethoxyphenyl)ethyl-ethylamino]pyridazine-3-carboxylic acid
CID 22105622
2-(5-bromo-2-phenylmethoxyphenyl)acetonitrile
CID 22675467
propyl N-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]carbamate
CID 129163589

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-6-methyl-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-6-methyl-1H-pyridine-3-carboxylic acid (CID 70157709) is 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-6-methyl-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-6-methyl-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-6-methyl-1H-pyridine-3-carboxylic acid is CCN(Cc1cc(Br)ccc1OCc1ccccc1)C1(C)C=CC(C(=O)O)=CN1.
What is the InChIKey of 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-6-methyl-1H-pyridine-3-carboxylic acid?
The InChIKey is FQNJNNDUPIPCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O3/c1-3-26(23(2)12-11-18(14-25-23)22(27)28)15-19-13-20(24)9-10-21(19)29-16-17-7-5-4-6-8-17/h4-14,25H,3,15-16H2,1-2H3,(H,27,28).
What are the key properties of 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-6-methyl-1H-pyridine-3-carboxylic acid?
6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-6-methyl-1H-pyridine-3-carboxylic acid has a molecular weight of 457.37 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-6-methyl-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 70157709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).