2-(4-tert-butylphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid

C19H27N3O2 — CID 72932451

IUPAC2-(4-tert-butylphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid
SMILESCc1nccn1CCN(C)C(C(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H27N3O2/c1-14-20-10-11-22(14)13-12-21(5)17(18(23)24)15-6-8-16(9-7-15)19(2,3)4/h6-11,17H,12-13H2,1-5H3,(H,23,24)
InChIKeyUVODNIZCPAKEML-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.25
Rot. Bonds6

About 2-(4-tert-butylphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid

2-(4-tert-butylphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid (PubChem CID 72932451) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid
PubChem CID72932451
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name2-(4-tert-butylphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid
SMILESCc1nccn1CCN(C)C(C(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H27N3O2/c1-14-20-10-11-22(14)13-12-21(5)17(18(23)24)15-6-8-16(9-7-15)19(2,3)4/h6-11,17H,12-13H2,1-5H3,(H,23,24)
InChIKeyUVODNIZCPAKEML-UHFFFAOYSA-N
XLogP3.25
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid?
The IUPAC name of 2-(4-tert-butylphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid (CID 72932451) is 2-(4-tert-butylphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid is Cc1nccn1CCN(C)C(C(=O)O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid?
The InChIKey is UVODNIZCPAKEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-14-20-10-11-22(14)13-12-21(5)17(18(23)24)15-6-8-16(9-7-15)19(2,3)4/h6-11,17H,12-13H2,1-5H3,(H,23,24).
What are the key properties of 2-(4-tert-butylphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid?
2-(4-tert-butylphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid has a molecular weight of 329.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid is sourced from PubChem (CID 72932451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).