ethyl 2-[[(4-aminophenyl)methyl-[(1-methyltriazol-4-yl)methyl]carbamoyl]amino]acetate

C16H22N6O3 — CID 134823843

IUPACethyl 2-[[(4-aminophenyl)methyl-[(1-methyltriazol-4-yl)methyl]carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc1cn(C)nn1
InChIInChI=1S/C16H22N6O3/c1-3-25-15(23)8-18-16(24)22(11-14-10-21(2)20-19-14)9-12-4-6-13(17)7-5-12/h4-7,10H,3,8-9,11,17H2,1-2H3,(H,18,24)
InChIKeyGPGRCPHGBRLBEI-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.67
Rot. Bonds7

About ethyl 2-[[(4-aminophenyl)methyl-[(1-methyltriazol-4-yl)methyl]carbamoyl]amino]acetate

ethyl 2-[[(4-aminophenyl)methyl-[(1-methyltriazol-4-yl)methyl]carbamoyl]amino]acetate (PubChem CID 134823843) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is ethyl 2-[[(4-aminophenyl)methyl-[(1-methyltriazol-4-yl)methyl]carbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(4-aminophenyl)methyl-[(1-methyltriazol-4-yl)methyl]carbamoyl]amino]acetate
PubChem CID134823843
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Nameethyl 2-[[(4-aminophenyl)methyl-[(1-methyltriazol-4-yl)methyl]carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc1cn(C)nn1
InChIInChI=1S/C16H22N6O3/c1-3-25-15(23)8-18-16(24)22(11-14-10-21(2)20-19-14)9-12-4-6-13(17)7-5-12/h4-7,10H,3,8-9,11,17H2,1-2H3,(H,18,24)
InChIKeyGPGRCPHGBRLBEI-UHFFFAOYSA-N
XLogP0.67
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(1-methyltriazol-4-yl)methyl]carbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(4-aminophenyl)methyl-[(1-methyltriazol-4-yl)methyl]carbamoyl]amino]acetate (CID 134823843) is ethyl 2-[[(4-aminophenyl)methyl-[(1-methyltriazol-4-yl)methyl]carbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(4-aminophenyl)methyl-[(1-methyltriazol-4-yl)methyl]carbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(4-aminophenyl)methyl-[(1-methyltriazol-4-yl)methyl]carbamoyl]amino]acetate is CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc1cn(C)nn1.
What is the InChIKey of ethyl 2-[[(4-aminophenyl)methyl-[(1-methyltriazol-4-yl)methyl]carbamoyl]amino]acetate?
The InChIKey is GPGRCPHGBRLBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-3-25-15(23)8-18-16(24)22(11-14-10-21(2)20-19-14)9-12-4-6-13(17)7-5-12/h4-7,10H,3,8-9,11,17H2,1-2H3,(H,18,24).
What are the key properties of ethyl 2-[[(4-aminophenyl)methyl-[(1-methyltriazol-4-yl)methyl]carbamoyl]amino]acetate?
ethyl 2-[[(4-aminophenyl)methyl-[(1-methyltriazol-4-yl)methyl]carbamoyl]amino]acetate has a molecular weight of 346.39 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-aminophenyl)methyl-[(1-methyltriazol-4-yl)methyl]carbamoyl]amino]acetate is sourced from PubChem (CID 134823843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).