methyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate

C24H34N2O4 — CID 135142223

IUPACmethyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCCNc1c(OC)cc(C(c2ccc(C)c(CO)c2)C(C)(C)C(=O)OC)c(C)c1N
InChIInChI=1S/C24H34N2O4/c1-8-26-22-19(29-6)12-18(15(3)21(22)25)20(24(4,5)23(28)30-7)16-10-9-14(2)17(11-16)13-27/h9-12,20,26-27H,8,13,25H2,1-7H3
InChIKeyMXCZKSZHCKORSO-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.15
Rot. Bonds8

About methyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate

methyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate (PubChem CID 135142223) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is methyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
PubChem CID135142223
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Namemethyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCCNc1c(OC)cc(C(c2ccc(C)c(CO)c2)C(C)(C)C(=O)OC)c(C)c1N
InChIInChI=1S/C24H34N2O4/c1-8-26-22-19(29-6)12-18(15(3)21(22)25)20(24(4,5)23(28)30-7)16-10-9-14(2)17(11-16)13-27/h9-12,20,26-27H,8,13,25H2,1-7H3
InChIKeyMXCZKSZHCKORSO-UHFFFAOYSA-N
XLogP4.15
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate (CID 135142223) is methyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate is CCNc1c(OC)cc(C(c2ccc(C)c(CO)c2)C(C)(C)C(=O)OC)c(C)c1N.
What is the InChIKey of methyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The InChIKey is MXCZKSZHCKORSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-8-26-22-19(29-6)12-18(15(3)21(22)25)20(24(4,5)23(28)30-7)16-10-9-14(2)17(11-16)13-27/h9-12,20,26-27H,8,13,25H2,1-7H3.
What are the key properties of methyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
methyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate has a molecular weight of 414.55 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 135142223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).