ethyl 4-[(4-ethoxycarbonylanilino)methylamino]benzoate

C19H22N2O4 — CID 577700

IUPACethyl 4-[(4-ethoxycarbonylanilino)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCNc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C19H22N2O4/c1-3-24-18(22)14-5-9-16(10-6-14)20-13-21-17-11-7-15(8-12-17)19(23)25-4-2/h5-12,20-21H,3-4,13H2,1-2H3
InChIKeyHASJWDPFBRPJNC-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.52
Rot. Bonds8

About ethyl 4-[(4-ethoxycarbonylanilino)methylamino]benzoate

ethyl 4-[(4-ethoxycarbonylanilino)methylamino]benzoate (PubChem CID 577700) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 4-[(4-ethoxycarbonylanilino)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-ethoxycarbonylanilino)methylamino]benzoate
PubChem CID577700
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Nameethyl 4-[(4-ethoxycarbonylanilino)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCNc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C19H22N2O4/c1-3-24-18(22)14-5-9-16(10-6-14)20-13-21-17-11-7-15(8-12-17)19(23)25-4-2/h5-12,20-21H,3-4,13H2,1-2H3
InChIKeyHASJWDPFBRPJNC-UHFFFAOYSA-N
XLogP3.52
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-ethoxycarbonylanilino)methylamino]benzoate?
The IUPAC name of ethyl 4-[(4-ethoxycarbonylanilino)methylamino]benzoate (CID 577700) is ethyl 4-[(4-ethoxycarbonylanilino)methylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-ethoxycarbonylanilino)methylamino]benzoate?
The canonical SMILES for ethyl 4-[(4-ethoxycarbonylanilino)methylamino]benzoate is CCOC(=O)c1ccc(NCNc2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[(4-ethoxycarbonylanilino)methylamino]benzoate?
The InChIKey is HASJWDPFBRPJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-3-24-18(22)14-5-9-16(10-6-14)20-13-21-17-11-7-15(8-12-17)19(23)25-4-2/h5-12,20-21H,3-4,13H2,1-2H3.
What are the key properties of ethyl 4-[(4-ethoxycarbonylanilino)methylamino]benzoate?
ethyl 4-[(4-ethoxycarbonylanilino)methylamino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-ethoxycarbonylanilino)methylamino]benzoate is sourced from PubChem (CID 577700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).