2-(4-methoxy-2-methylphenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid

C18H25N3O3 — CID 72893091

IUPAC2-(4-methoxy-2-methylphenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid
SMILESCOc1ccc(C(C(=O)O)N(C)Cc2c(C)nn(C)c2C)c(C)c1
InChIInChI=1S/C18H25N3O3/c1-11-9-14(24-6)7-8-15(11)17(18(22)23)20(4)10-16-12(2)19-21(5)13(16)3/h7-9,17H,10H2,1-6H3,(H,22,23)
InChIKeyNNEPQVFVHRBZNP-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.61
Rot. Bonds6

About 2-(4-methoxy-2-methylphenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid

2-(4-methoxy-2-methylphenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid (PubChem CID 72893091) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(4-methoxy-2-methylphenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-(4-methoxy-2-methylphenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid
PubChem CID72893091
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-(4-methoxy-2-methylphenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid
SMILESCOc1ccc(C(C(=O)O)N(C)Cc2c(C)nn(C)c2C)c(C)c1
InChIInChI=1S/C18H25N3O3/c1-11-9-14(24-6)7-8-15(11)17(18(22)23)20(4)10-16-12(2)19-21(5)13(16)3/h7-9,17H,10H2,1-6H3,(H,22,23)
InChIKeyNNEPQVFVHRBZNP-UHFFFAOYSA-N
XLogP2.61
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methylphenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid?
The IUPAC name of 2-(4-methoxy-2-methylphenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid (CID 72893091) is 2-(4-methoxy-2-methylphenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-(4-methoxy-2-methylphenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-(4-methoxy-2-methylphenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid is COc1ccc(C(C(=O)O)N(C)Cc2c(C)nn(C)c2C)c(C)c1.
What is the InChIKey of 2-(4-methoxy-2-methylphenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid?
The InChIKey is NNEPQVFVHRBZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-11-9-14(24-6)7-8-15(11)17(18(22)23)20(4)10-16-12(2)19-21(5)13(16)3/h7-9,17H,10H2,1-6H3,(H,22,23).
What are the key properties of 2-(4-methoxy-2-methylphenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid?
2-(4-methoxy-2-methylphenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid has a molecular weight of 331.42 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-methylphenyl)-2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]acetic acid is sourced from PubChem (CID 72893091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).