2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid

C22H30N2O2 — CID 11996845

IUPAC2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid
SMILESCCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1CC(=O)O
InChIInChI=1S/C22H30N2O2/c1-6-18-16(11-20(25)26)21(15-9-7-14(2)8-10-15)17(13-23)19(24-18)12-22(3,4)5/h7-10H,6,11-13,23H2,1-5H3,(H,25,26)
InChIKeyHQVOROHHYWZJLD-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.29
Rot. Bonds6

About 2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid

2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid (PubChem CID 11996845) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid
PubChem CID11996845
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid
SMILESCCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1CC(=O)O
InChIInChI=1S/C22H30N2O2/c1-6-18-16(11-20(25)26)21(15-9-7-14(2)8-10-15)17(13-23)19(24-18)12-22(3,4)5/h7-10H,6,11-13,23H2,1-5H3,(H,25,26)
InChIKeyHQVOROHHYWZJLD-UHFFFAOYSA-N
XLogP4.29
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid (CID 11996845) is 2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid is CCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1CC(=O)O.
What is the InChIKey of 2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid?
The InChIKey is HQVOROHHYWZJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-6-18-16(11-20(25)26)21(15-9-7-14(2)8-10-15)17(13-23)19(24-18)12-22(3,4)5/h7-10H,6,11-13,23H2,1-5H3,(H,25,26).
What are the key properties of 2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid?
2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid has a molecular weight of 354.49 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 11996845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).