5-[[(2-methoxyphenyl)methyl-(2-methylpropyl)amino]methyl]pyrazine-2-carboxylic acid

C18H23N3O3 — CID 137343842

IUPAC5-[[(2-methoxyphenyl)methyl-(2-methylpropyl)amino]methyl]pyrazine-2-carboxylic acid
SMILESCOc1ccccc1CN(Cc1cnc(C(=O)O)cn1)CC(C)C
InChIInChI=1S/C18H23N3O3/c1-13(2)10-21(11-14-6-4-5-7-17(14)24-3)12-15-8-20-16(9-19-15)18(22)23/h4-9,13H,10-12H2,1-3H3,(H,22,23)
InChIKeyVGUGMNIOMVRYSP-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.84
Rot. Bonds8

About 5-[[(2-methoxyphenyl)methyl-(2-methylpropyl)amino]methyl]pyrazine-2-carboxylic acid

5-[[(2-methoxyphenyl)methyl-(2-methylpropyl)amino]methyl]pyrazine-2-carboxylic acid (PubChem CID 137343842) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 5-[[(2-methoxyphenyl)methyl-(2-methylpropyl)amino]methyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-methoxyphenyl)methyl-(2-methylpropyl)amino]methyl]pyrazine-2-carboxylic acid
PubChem CID137343842
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name5-[[(2-methoxyphenyl)methyl-(2-methylpropyl)amino]methyl]pyrazine-2-carboxylic acid
SMILESCOc1ccccc1CN(Cc1cnc(C(=O)O)cn1)CC(C)C
InChIInChI=1S/C18H23N3O3/c1-13(2)10-21(11-14-6-4-5-7-17(14)24-3)12-15-8-20-16(9-19-15)18(22)23/h4-9,13H,10-12H2,1-3H3,(H,22,23)
InChIKeyVGUGMNIOMVRYSP-UHFFFAOYSA-N
XLogP2.84
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]pyrazine-2-carboxylic acid
CID 122047834
5-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrazine-2-carboxylic acid
CID 120685825
1-[benzyl-[(2-methoxyphenyl)methyl]amino]propan-2-ol
CID 24714118
5-chloro-N-[(2-methoxyphenyl)methyl]-N-methylpyrazine-2-carboxamide
CID 103803183
2-[[bis(2-methylpropyl)amino]methyl]benzoic acid
CID 22680071
5-hydrazinyl-N-[(2-methoxyphenyl)methyl]-N-methylpyrazine-2-carboxamide
CID 107377812
2-[benzyl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 39385257
2-[(2-methoxyphenyl)methyl-methylamino]-N,N-dimethylpropanamide
CID 78815655
(2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70067664
2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79274704
N-[(2-methoxyphenyl)methyl]-N-methylpyrazine-2-carboxamide
CID 31234095
methyl 2-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]acetate
CID 115462632

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-methoxyphenyl)methyl-(2-methylpropyl)amino]methyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[(2-methoxyphenyl)methyl-(2-methylpropyl)amino]methyl]pyrazine-2-carboxylic acid (CID 137343842) is 5-[[(2-methoxyphenyl)methyl-(2-methylpropyl)amino]methyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[(2-methoxyphenyl)methyl-(2-methylpropyl)amino]methyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[(2-methoxyphenyl)methyl-(2-methylpropyl)amino]methyl]pyrazine-2-carboxylic acid is COc1ccccc1CN(Cc1cnc(C(=O)O)cn1)CC(C)C.
What is the InChIKey of 5-[[(2-methoxyphenyl)methyl-(2-methylpropyl)amino]methyl]pyrazine-2-carboxylic acid?
The InChIKey is VGUGMNIOMVRYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13(2)10-21(11-14-6-4-5-7-17(14)24-3)12-15-8-20-16(9-19-15)18(22)23/h4-9,13H,10-12H2,1-3H3,(H,22,23).
What are the key properties of 5-[[(2-methoxyphenyl)methyl-(2-methylpropyl)amino]methyl]pyrazine-2-carboxylic acid?
5-[[(2-methoxyphenyl)methyl-(2-methylpropyl)amino]methyl]pyrazine-2-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-methoxyphenyl)methyl-(2-methylpropyl)amino]methyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 137343842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).