ethyl 2-[(4-aminophenyl)methylcarbamoylamino]acetate

C12H17N3O3 — CID 53259809

IUPACethyl 2-[(4-aminophenyl)methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1ccc(N)cc1
InChIInChI=1S/C12H17N3O3/c1-2-18-11(16)8-15-12(17)14-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H2,14,15,17)
InChIKeyUCMPTJMHPJQEED-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.63
Rot. Bonds5

About ethyl 2-[(4-aminophenyl)methylcarbamoylamino]acetate

ethyl 2-[(4-aminophenyl)methylcarbamoylamino]acetate (PubChem CID 53259809) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is ethyl 2-[(4-aminophenyl)methylcarbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-aminophenyl)methylcarbamoylamino]acetate
PubChem CID53259809
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nameethyl 2-[(4-aminophenyl)methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1ccc(N)cc1
InChIInChI=1S/C12H17N3O3/c1-2-18-11(16)8-15-12(17)14-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H2,14,15,17)
InChIKeyUCMPTJMHPJQEED-UHFFFAOYSA-N
XLogP0.63
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.63
H-Bond Donors ≤ 53
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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Related Compounds

CID 5623626
CID 5623626
CID 790704
CID 790704
CID 753474
CID 753474
CID 2033300
CID 2033300
CID 303776
CID 303776
CID 302677
CID 302677
CID 81689780
CID 81689780
CID 121231455
CID 121231455
CID 311007
CID 311007
CID 663777
CID 663777
CID 664176
CID 664176
CID 942396
CID 942396

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-aminophenyl)methylcarbamoylamino]acetate?
The IUPAC name of ethyl 2-[(4-aminophenyl)methylcarbamoylamino]acetate (CID 53259809) is ethyl 2-[(4-aminophenyl)methylcarbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-aminophenyl)methylcarbamoylamino]acetate?
The canonical SMILES for ethyl 2-[(4-aminophenyl)methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1ccc(N)cc1.
What is the InChIKey of ethyl 2-[(4-aminophenyl)methylcarbamoylamino]acetate?
The InChIKey is UCMPTJMHPJQEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-18-11(16)8-15-12(17)14-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H2,14,15,17).
What are the key properties of ethyl 2-[(4-aminophenyl)methylcarbamoylamino]acetate?
ethyl 2-[(4-aminophenyl)methylcarbamoylamino]acetate has a molecular weight of 251.29 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-aminophenyl)methylcarbamoylamino]acetate is sourced from PubChem (CID 53259809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).