2-ethoxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid

C12H21N3O3 — CID 63073155

IUPAC2-ethoxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid
SMILESCCOC(CCN(C)Cc1cnn(C)c1)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-4-18-11(12(16)17)5-6-14(2)8-10-7-13-15(3)9-10/h7,9,11H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyIVGBSMYHQOIRLH-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.73
Rot. Bonds8

About 2-ethoxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid

2-ethoxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid (PubChem CID 63073155) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-ethoxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid
PubChem CID63073155
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-ethoxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid
SMILESCCOC(CCN(C)Cc1cnn(C)c1)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-4-18-11(12(16)17)5-6-14(2)8-10-7-13-15(3)9-10/h7,9,11H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyIVGBSMYHQOIRLH-UHFFFAOYSA-N
XLogP0.73
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4,4-dimethyl-1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pentan-3-ol
CID 62625333
4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid
CID 61442435
5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pentanoic acid
CID 61442340
3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propanehydrazide
CID 63583505
2-ethoxy-4-(4-methylpyrazol-1-yl)butanoic acid
CID 63073217
2-ethoxy-4-[methyl(2-pyridin-4-ylethyl)amino]butanoic acid
CID 63067599
2-ethoxy-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]butanoic acid
CID 63234287
N-cyclopropyl-2-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 119060916
ethyl 5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxopentanoate
CID 103484374
2-[methyl-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]acetic acid
CID 61440246
N-(2-ethoxyethyl)-N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 62557013
N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]-N-propylethane-1,2-diamine
CID 61441962

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid?
The IUPAC name of 2-ethoxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid (CID 63073155) is 2-ethoxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid.
What is the SMILES notation for 2-ethoxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid?
The canonical SMILES for 2-ethoxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid is CCOC(CCN(C)Cc1cnn(C)c1)C(=O)O.
What is the InChIKey of 2-ethoxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid?
The InChIKey is IVGBSMYHQOIRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-4-18-11(12(16)17)5-6-14(2)8-10-7-13-15(3)9-10/h7,9,11H,4-6,8H2,1-3H3,(H,16,17).
What are the key properties of 2-ethoxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid?
2-ethoxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid has a molecular weight of 255.32 g/mol, XLogP of 0.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid is sourced from PubChem (CID 63073155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).