ethyl 3-amino-4-[2-(3,4-dimethoxyphenyl)ethylamino]benzoate

C19H24N2O4 — CID 5303071

IUPACethyl 3-amino-4-[2-(3,4-dimethoxyphenyl)ethylamino]benzoate
SMILESCCOC(=O)c1ccc(NCCc2ccc(OC)c(OC)c2)c(N)c1
InChIInChI=1S/C19H24N2O4/c1-4-25-19(22)14-6-7-16(15(20)12-14)21-10-9-13-5-8-17(23-2)18(11-13)24-3/h5-8,11-12,21H,4,9-10,20H2,1-3H3
InChIKeyXNQNCEBHTAYDQX-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.12
Rot. Bonds8

About ethyl 3-amino-4-[2-(3,4-dimethoxyphenyl)ethylamino]benzoate

ethyl 3-amino-4-[2-(3,4-dimethoxyphenyl)ethylamino]benzoate (PubChem CID 5303071) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl 3-amino-4-[2-(3,4-dimethoxyphenyl)ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[2-(3,4-dimethoxyphenyl)ethylamino]benzoate
PubChem CID5303071
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nameethyl 3-amino-4-[2-(3,4-dimethoxyphenyl)ethylamino]benzoate
SMILESCCOC(=O)c1ccc(NCCc2ccc(OC)c(OC)c2)c(N)c1
InChIInChI=1S/C19H24N2O4/c1-4-25-19(22)14-6-7-16(15(20)12-14)21-10-9-13-5-8-17(23-2)18(11-13)24-3/h5-8,11-12,21H,4,9-10,20H2,1-3H3
InChIKeyXNQNCEBHTAYDQX-UHFFFAOYSA-N
XLogP3.12
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
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 ethyl 3-amino-4-[2-(3,4-dimethoxyphenyl)ethylamino]benzoate?
The IUPAC name of ethyl 3-amino-4-[2-(3,4-dimethoxyphenyl)ethylamino]benzoate (CID 5303071) is ethyl 3-amino-4-[2-(3,4-dimethoxyphenyl)ethylamino]benzoate.
What is the SMILES notation for ethyl 3-amino-4-[2-(3,4-dimethoxyphenyl)ethylamino]benzoate?
The canonical SMILES for ethyl 3-amino-4-[2-(3,4-dimethoxyphenyl)ethylamino]benzoate is CCOC(=O)c1ccc(NCCc2ccc(OC)c(OC)c2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[2-(3,4-dimethoxyphenyl)ethylamino]benzoate?
The InChIKey is XNQNCEBHTAYDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-4-25-19(22)14-6-7-16(15(20)12-14)21-10-9-13-5-8-17(23-2)18(11-13)24-3/h5-8,11-12,21H,4,9-10,20H2,1-3H3.
What are the key properties of ethyl 3-amino-4-[2-(3,4-dimethoxyphenyl)ethylamino]benzoate?
ethyl 3-amino-4-[2-(3,4-dimethoxyphenyl)ethylamino]benzoate has a molecular weight of 344.41 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[2-(3,4-dimethoxyphenyl)ethylamino]benzoate is sourced from PubChem (CID 5303071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).