2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate

C13H21N5O4 — CID 13339448

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CN1CCN(C)CC1
InChIInChI=1S/C13H21N5O4/c1-11-14-9-12(18(20)21)17(11)7-8-22-13(19)10-16-5-3-15(2)4-6-16/h9H,3-8,10H2,1-2H3
InChIKeyGJFWUPMETFMUKA-UHFFFAOYSA-N
MW311.34 g/mol
LogP-0.11
Rot. Bonds6

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate (PubChem CID 13339448) has the molecular formula C13H21N5O4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate
PubChem CID13339448
Molecular FormulaC13H21N5O4
Molecular Weight311.34 g/mol
Exact Mass311.16
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CN1CCN(C)CC1
InChIInChI=1S/C13H21N5O4/c1-11-14-9-12(18(20)21)17(11)7-8-22-13(19)10-16-5-3-15(2)4-6-16/h9H,3-8,10H2,1-2H3
InChIKeyGJFWUPMETFMUKA-UHFFFAOYSA-N
XLogP-0.11
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
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'}

Analyze 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446
2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
CID 10752600
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-[4-(4-nitrophenyl)piperazin-1-yl]propanoate
CID 45112574
2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate
CID 86306571
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 171853857
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate
CID 143197186
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate
CID 141294628
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate
CID 141294627
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate
CID 60541994
(Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid
CID 16645655
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-(diaminomethylideneamino)-2-oxoethoxy]acetate
CID 11278866
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(cyclopropanecarbonylamino)butanoate
CID 60542056

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate (CID 13339448) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)CN1CCN(C)CC1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate?
The InChIKey is GJFWUPMETFMUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4/c1-11-14-9-12(18(20)21)17(11)7-8-22-13(19)10-16-5-3-15(2)4-6-16/h9H,3-8,10H2,1-2H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate has a molecular weight of 311.34 g/mol, XLogP of -0.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate is sourced from PubChem (CID 13339448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).