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

C15H23N3O3 — CID 134823846

IUPACethyl 2-[[(4-aminophenyl)methyl-propylcarbamoyl]amino]acetate
SMILESCCCN(Cc1ccc(N)cc1)C(=O)NCC(=O)OCC
InChIInChI=1S/C15H23N3O3/c1-3-9-18(11-12-5-7-13(16)8-6-12)15(20)17-10-14(19)21-4-2/h5-8H,3-4,9-11,16H2,1-2H3,(H,17,20)
InChIKeyKHLQRJYGXHCNMH-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.75
Rot. Bonds7

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

ethyl 2-[[(4-aminophenyl)methyl-propylcarbamoyl]amino]acetate (PubChem CID 134823846) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is ethyl 2-[[(4-aminophenyl)methyl-propylcarbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(4-aminophenyl)methyl-propylcarbamoyl]amino]acetate
PubChem CID134823846
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Nameethyl 2-[[(4-aminophenyl)methyl-propylcarbamoyl]amino]acetate
SMILESCCCN(Cc1ccc(N)cc1)C(=O)NCC(=O)OCC
InChIInChI=1S/C15H23N3O3/c1-3-9-18(11-12-5-7-13(16)8-6-12)15(20)17-10-14(19)21-4-2/h5-8H,3-4,9-11,16H2,1-2H3,(H,17,20)
InChIKeyKHLQRJYGXHCNMH-UHFFFAOYSA-N
XLogP1.75
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.75
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-propylcarbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(4-aminophenyl)methyl-propylcarbamoyl]amino]acetate (CID 134823846) is ethyl 2-[[(4-aminophenyl)methyl-propylcarbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(4-aminophenyl)methyl-propylcarbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(4-aminophenyl)methyl-propylcarbamoyl]amino]acetate is CCCN(Cc1ccc(N)cc1)C(=O)NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[(4-aminophenyl)methyl-propylcarbamoyl]amino]acetate?
The InChIKey is KHLQRJYGXHCNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-9-18(11-12-5-7-13(16)8-6-12)15(20)17-10-14(19)21-4-2/h5-8H,3-4,9-11,16H2,1-2H3,(H,17,20).
What are the key properties of ethyl 2-[[(4-aminophenyl)methyl-propylcarbamoyl]amino]acetate?
ethyl 2-[[(4-aminophenyl)methyl-propylcarbamoyl]amino]acetate has a molecular weight of 293.37 g/mol, XLogP of 1.75, 7 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-propylcarbamoyl]amino]acetate is sourced from PubChem (CID 134823846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).