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

C16H20N6O5 — CID 160641881

IUPACethyl 2-[[(1-methyltriazol-4-yl)methyl-[(4-nitrophenyl)methyl]carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(Cc1ccc([N+](=O)[O-])cc1)Cc1cn(C)nn1
InChIInChI=1S/C16H20N6O5/c1-3-27-15(23)8-17-16(24)21(11-13-10-20(2)19-18-13)9-12-4-6-14(7-5-12)22(25)26/h4-7,10H,3,8-9,11H2,1-2H3,(H,17,24)
InChIKeyRJGZVAOUNNHVIU-UHFFFAOYSA-N
MW376.37 g/mol
LogP1.00
Rot. Bonds8

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

ethyl 2-[[(1-methyltriazol-4-yl)methyl-[(4-nitrophenyl)methyl]carbamoyl]amino]acetate (PubChem CID 160641881) has the molecular formula C16H20N6O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is ethyl 2-[[(1-methyltriazol-4-yl)methyl-[(4-nitrophenyl)methyl]carbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1-methyltriazol-4-yl)methyl-[(4-nitrophenyl)methyl]carbamoyl]amino]acetate
PubChem CID160641881
Molecular FormulaC16H20N6O5
Molecular Weight376.37 g/mol
Exact Mass376.15
IUPAC Nameethyl 2-[[(1-methyltriazol-4-yl)methyl-[(4-nitrophenyl)methyl]carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(Cc1ccc([N+](=O)[O-])cc1)Cc1cn(C)nn1
InChIInChI=1S/C16H20N6O5/c1-3-27-15(23)8-17-16(24)21(11-13-10-20(2)19-18-13)9-12-4-6-14(7-5-12)22(25)26/h4-7,10H,3,8-9,11H2,1-2H3,(H,17,24)
InChIKeyRJGZVAOUNNHVIU-UHFFFAOYSA-N
XLogP1.00
TPSA132.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea
CID 146439824
ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 118047998
4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid
CID 58001298
methyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate
CID 67796922
ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate
CID 140568387
(4-nitrophenyl) 5-[[1,7-bis[(1-methyltriazol-4-yl)methylamino]-4-[3-[(1-methyltriazol-4-yl)methylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate
CID 167708304
ethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate
CID 60816768
methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl-[(3-nitrophenyl)methyl]amino]-3-hydroxypropanoate
CID 70101184
N-[(4-nitrophenyl)methyl]butanehydrazide
CID 178067833
ethyl 2-(diethylcarbamoylamino)acetate
CID 43385178
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855
ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
CID 14643807

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1-methyltriazol-4-yl)methyl-[(4-nitrophenyl)methyl]carbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(1-methyltriazol-4-yl)methyl-[(4-nitrophenyl)methyl]carbamoyl]amino]acetate (CID 160641881) is ethyl 2-[[(1-methyltriazol-4-yl)methyl-[(4-nitrophenyl)methyl]carbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(1-methyltriazol-4-yl)methyl-[(4-nitrophenyl)methyl]carbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(1-methyltriazol-4-yl)methyl-[(4-nitrophenyl)methyl]carbamoyl]amino]acetate is CCOC(=O)CNC(=O)N(Cc1ccc([N+](=O)[O-])cc1)Cc1cn(C)nn1.
What is the InChIKey of ethyl 2-[[(1-methyltriazol-4-yl)methyl-[(4-nitrophenyl)methyl]carbamoyl]amino]acetate?
The InChIKey is RJGZVAOUNNHVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O5/c1-3-27-15(23)8-17-16(24)21(11-13-10-20(2)19-18-13)9-12-4-6-14(7-5-12)22(25)26/h4-7,10H,3,8-9,11H2,1-2H3,(H,17,24).
What are the key properties of ethyl 2-[[(1-methyltriazol-4-yl)methyl-[(4-nitrophenyl)methyl]carbamoyl]amino]acetate?
ethyl 2-[[(1-methyltriazol-4-yl)methyl-[(4-nitrophenyl)methyl]carbamoyl]amino]acetate has a molecular weight of 376.37 g/mol, XLogP of 1.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1-methyltriazol-4-yl)methyl-[(4-nitrophenyl)methyl]carbamoyl]amino]acetate is sourced from PubChem (CID 160641881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).