(E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid

C21H26N2O2 — CID 51050449

IUPAC(E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(-c2c(/C=C/C(=O)O)c(C)nc(CC(C)C)c2CN)cc1
InChIInChI=1S/C21H26N2O2/c1-13(2)11-19-18(12-22)21(16-7-5-14(3)6-8-16)17(15(4)23-19)9-10-20(24)25/h5-10,13H,11-12,22H2,1-4H3,(H,24,25)/b10-9+
InChIKeyYOMIKMNSFZSSMV-MDZDMXLPSA-N
MW338.45 g/mol
LogP4.12
Rot. Bonds6

About (E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 51050449) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID51050449
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(-c2c(/C=C/C(=O)O)c(C)nc(CC(C)C)c2CN)cc1
InChIInChI=1S/C21H26N2O2/c1-13(2)11-19-18(12-22)21(16-7-5-14(3)6-8-16)17(15(4)23-19)9-10-20(24)25/h5-10,13H,11-12,22H2,1-4H3,(H,24,25)/b10-9+
InChIKeyYOMIKMNSFZSSMV-MDZDMXLPSA-N
XLogP4.12
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid (CID 51050449) is (E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid is Cc1ccc(-c2c(/C=C/C(=O)O)c(C)nc(CC(C)C)c2CN)cc1.
What is the InChIKey of (E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is YOMIKMNSFZSSMV-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-13(2)11-19-18(12-22)21(16-7-5-14(3)6-8-16)17(15(4)23-19)9-10-20(24)25/h5-10,13H,11-12,22H2,1-4H3,(H,24,25)/b10-9+.
What are the key properties of (E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 338.45 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 51050449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).