ethyl 2-[[(4-aminophenyl)methyl-ethylcarbamoyl]amino]acetate

C14H21N3O3 — CID 134823844

IUPACethyl 2-[[(4-aminophenyl)methyl-ethylcarbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(CC)Cc1ccc(N)cc1
InChIInChI=1S/C14H21N3O3/c1-3-17(10-11-5-7-12(15)8-6-11)14(19)16-9-13(18)20-4-2/h5-8H,3-4,9-10,15H2,1-2H3,(H,16,19)
InChIKeyJZRFGHGLKWGEKG-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.36
Rot. Bonds6

About ethyl 2-[[(4-aminophenyl)methyl-ethylcarbamoyl]amino]acetate

ethyl 2-[[(4-aminophenyl)methyl-ethylcarbamoyl]amino]acetate (PubChem CID 134823844) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 2-[[(4-aminophenyl)methyl-ethylcarbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(4-aminophenyl)methyl-ethylcarbamoyl]amino]acetate
PubChem CID134823844
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nameethyl 2-[[(4-aminophenyl)methyl-ethylcarbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(CC)Cc1ccc(N)cc1
InChIInChI=1S/C14H21N3O3/c1-3-17(10-11-5-7-12(15)8-6-11)14(19)16-9-13(18)20-4-2/h5-8H,3-4,9-10,15H2,1-2H3,(H,16,19)
InChIKeyJZRFGHGLKWGEKG-UHFFFAOYSA-N
XLogP1.36
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4-aminophenyl)methyl-ethylcarbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(4-aminophenyl)methyl-ethylcarbamoyl]amino]acetate (CID 134823844) is ethyl 2-[[(4-aminophenyl)methyl-ethylcarbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(4-aminophenyl)methyl-ethylcarbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(4-aminophenyl)methyl-ethylcarbamoyl]amino]acetate is CCOC(=O)CNC(=O)N(CC)Cc1ccc(N)cc1.
What is the InChIKey of ethyl 2-[[(4-aminophenyl)methyl-ethylcarbamoyl]amino]acetate?
The InChIKey is JZRFGHGLKWGEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-17(10-11-5-7-12(15)8-6-11)14(19)16-9-13(18)20-4-2/h5-8H,3-4,9-10,15H2,1-2H3,(H,16,19).
What are the key properties of ethyl 2-[[(4-aminophenyl)methyl-ethylcarbamoyl]amino]acetate?
ethyl 2-[[(4-aminophenyl)methyl-ethylcarbamoyl]amino]acetate has a molecular weight of 279.34 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-aminophenyl)methyl-ethylcarbamoyl]amino]acetate is sourced from PubChem (CID 134823844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).