3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-methylphenyl)-2,3-dihydro-1-benzofuran-6-amine

C23H25N3O3 — CID 144987236

IUPAC3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-methylphenyl)-2,3-dihydro-1-benzofuran-6-amine
SMILESCNc1cnccc1C(=O)O.Cc1ccc(N(C)c2ccc3c(c2)OCC3)cc1
InChIInChI=1S/C16H17NO.C7H8N2O2/c1-12-3-6-14(7-4-12)17(2)15-8-5-13-9-10-18-16(13)11-15;1-8-6-4-9-3-2-5(6)7(10)11/h3-8,11H,9-10H2,1-2H3;2-4,8H,1H3,(H,10,11)
InChIKeyGQMRLJWZUYEUCE-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.52
Rot. Bonds4

About 3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-methylphenyl)-2,3-dihydro-1-benzofuran-6-amine

3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-methylphenyl)-2,3-dihydro-1-benzofuran-6-amine (PubChem CID 144987236) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-methylphenyl)-2,3-dihydro-1-benzofuran-6-amine.

Molecular Properties

Compound Name3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-methylphenyl)-2,3-dihydro-1-benzofuran-6-amine
PubChem CID144987236
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-methylphenyl)-2,3-dihydro-1-benzofuran-6-amine
SMILESCNc1cnccc1C(=O)O.Cc1ccc(N(C)c2ccc3c(c2)OCC3)cc1
InChIInChI=1S/C16H17NO.C7H8N2O2/c1-12-3-6-14(7-4-12)17(2)15-8-5-13-9-10-18-16(13)11-15;1-8-6-4-9-3-2-5(6)7(10)11/h3-8,11H,9-10H2,1-2H3;2-4,8H,1H3,(H,10,11)
InChIKeyGQMRLJWZUYEUCE-UHFFFAOYSA-N
XLogP4.52
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;N-(4-fluoro-3-methoxyphenyl)-N-methyl-3,4-dihydro-2H-chromen-7-amine;3-(methylamino)pyridine-4-carboxylic acid
CID 144987075
ethane;3-(methylamino)pyridine-4-carboxylic acid;1-N,1-N,4-N-trimethyl-4-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,4-diamine
CID 144987163
ethane;3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine
CID 144986850
N,2-dimethyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-amine;methyl 3-(methylamino)pyridine-4-carboxylate
CID 145346700
N-(4-ethoxyphenyl)-N-methyl-2,3-dihydro-1H-inden-5-amine;3-(methylamino)pyridine-4-carboxylic acid
CID 144987111
N-(4-ethoxyphenyl)-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine;3-(methylamino)pyridine-4-carboxylic acid
CID 144987131
methyl 3-(methylamino)pyridine-4-carboxylate;N-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine
CID 144986873
3-[[(1R)-7-(N,4-dimethylanilino)-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280143
3-[[(4R)-7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118597772
3-[[(4R)-7-(4-ethenyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118598231
7-(2-methoxyphenyl)-3,4-dihydro-2H-chromene;methyl 3-(methylamino)pyridine-4-carboxylate
CID 144987123
7-(2-chlorophenyl)-3,4-dihydro-2H-chromene;ethane;methyl 3-(methylamino)pyridine-4-carboxylate
CID 144986998

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-methylphenyl)-2,3-dihydro-1-benzofuran-6-amine?
The IUPAC name of 3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-methylphenyl)-2,3-dihydro-1-benzofuran-6-amine (CID 144987236) is 3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-methylphenyl)-2,3-dihydro-1-benzofuran-6-amine.
What is the SMILES notation for 3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-methylphenyl)-2,3-dihydro-1-benzofuran-6-amine?
The canonical SMILES for 3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-methylphenyl)-2,3-dihydro-1-benzofuran-6-amine is CNc1cnccc1C(=O)O.Cc1ccc(N(C)c2ccc3c(c2)OCC3)cc1.
What is the InChIKey of 3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-methylphenyl)-2,3-dihydro-1-benzofuran-6-amine?
The InChIKey is GQMRLJWZUYEUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO.C7H8N2O2/c1-12-3-6-14(7-4-12)17(2)15-8-5-13-9-10-18-16(13)11-15;1-8-6-4-9-3-2-5(6)7(10)11/h3-8,11H,9-10H2,1-2H3;2-4,8H,1H3,(H,10,11).
What are the key properties of 3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-methylphenyl)-2,3-dihydro-1-benzofuran-6-amine?
3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-methylphenyl)-2,3-dihydro-1-benzofuran-6-amine has a molecular weight of 391.47 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-methylphenyl)-2,3-dihydro-1-benzofuran-6-amine is sourced from PubChem (CID 144987236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).