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

C21H28Cl2N2O2 — CID 51050448

IUPAC(E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid;dihydrochloride
SMILESCc1ccc(-c2c(/C=C/C(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIInChI=1S/C21H26N2O2.2ClH/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);2*1H/b10-9+;;
InChIKeyCDTHVBICXYVCEE-TTWKNDKESA-N
MW411.37 g/mol
LogP4.96
Rot. Bonds6

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

(E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid;dihydrochloride (PubChem CID 51050448) has the molecular formula C21H28Cl2N2O2 and a molecular weight of 411.37 g/mol. Its IUPAC name is (E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid;dihydrochloride.

Molecular Properties

Compound Name(E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid;dihydrochloride
PubChem CID51050448
Molecular FormulaC21H28Cl2N2O2
Molecular Weight411.37 g/mol
Exact Mass410.15
IUPAC Name(E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid;dihydrochloride
SMILESCc1ccc(-c2c(/C=C/C(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIInChI=1S/C21H26N2O2.2ClH/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);2*1H/b10-9+;;
InChIKeyCDTHVBICXYVCEE-TTWKNDKESA-N
XLogP4.96
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 54.96
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;dihydrochloride?
The IUPAC name of (E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid;dihydrochloride (CID 51050448) is (E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid;dihydrochloride.
What is the SMILES notation for (E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid;dihydrochloride?
The canonical SMILES for (E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid;dihydrochloride is Cc1ccc(-c2c(/C=C/C(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl.
What is the InChIKey of (E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid;dihydrochloride?
The InChIKey is CDTHVBICXYVCEE-TTWKNDKESA-N. The full InChI is InChI=1S/C21H26N2O2.2ClH/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);2*1H/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;dihydrochloride?
(E)-3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]prop-2-enoic acid;dihydrochloride has a molecular weight of 411.37 g/mol, XLogP of 4.96, 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;dihydrochloride is sourced from PubChem (CID 51050448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).