ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate

C22H31N3O3 — CID 163639673

IUPACethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](c1ccc(C)c(CO)c1)c1ccc(NC)c(NNC)c1C
InChIInChI=1S/C22H31N3O3/c1-6-28-21(27)12-19(16-8-7-14(2)17(11-16)13-26)18-9-10-20(23-4)22(15(18)3)25-24-5/h7-11,19,23-26H,6,12-13H2,1-5H3/t19-/m1/s1
InChIKeyIDEAOBPLCFDLSS-LJQANCHMSA-N
MW385.51 g/mol
LogP3.47
Rot. Bonds9

About ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate

ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate (PubChem CID 163639673) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate
PubChem CID163639673
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Nameethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](c1ccc(C)c(CO)c1)c1ccc(NC)c(NNC)c1C
InChIInChI=1S/C22H31N3O3/c1-6-28-21(27)12-19(16-8-7-14(2)17(11-16)13-26)18-9-10-20(23-4)22(15(18)3)25-24-5/h7-11,19,23-26H,6,12-13H2,1-5H3/t19-/m1/s1
InChIKeyIDEAOBPLCFDLSS-LJQANCHMSA-N
XLogP3.47
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate?
The IUPAC name of ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate (CID 163639673) is ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate.
What is the SMILES notation for ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate?
The canonical SMILES for ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate is CCOC(=O)C[C@H](c1ccc(C)c(CO)c1)c1ccc(NC)c(NNC)c1C.
What is the InChIKey of ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate?
The InChIKey is IDEAOBPLCFDLSS-LJQANCHMSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-6-28-21(27)12-19(16-8-7-14(2)17(11-16)13-26)18-9-10-20(23-4)22(15(18)3)25-24-5/h7-11,19,23-26H,6,12-13H2,1-5H3/t19-/m1/s1.
What are the key properties of ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate?
ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate has a molecular weight of 385.51 g/mol, XLogP of 3.47, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate is sourced from PubChem (CID 163639673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).