N-[2-(4-aminocyclohexyl)oxyethyl]-2,3-dimethyl-5-nitroimidazol-4-amine

C13H23N5O3 — CID 103554999

IUPACN-[2-(4-aminocyclohexyl)oxyethyl]-2,3-dimethyl-5-nitroimidazol-4-amine
SMILESCc1nc([N+](=O)[O-])c(NCCOC2CCC(N)CC2)n1C
InChIInChI=1S/C13H23N5O3/c1-9-16-13(18(19)20)12(17(9)2)15-7-8-21-11-5-3-10(14)4-6-11/h10-11,15H,3-8,14H2,1-2H3
InChIKeyQGENVKOIBPPXJS-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.34
Rot. Bonds6

About N-[2-(4-aminocyclohexyl)oxyethyl]-2,3-dimethyl-5-nitroimidazol-4-amine

N-[2-(4-aminocyclohexyl)oxyethyl]-2,3-dimethyl-5-nitroimidazol-4-amine (PubChem CID 103554999) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is N-[2-(4-aminocyclohexyl)oxyethyl]-2,3-dimethyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-[2-(4-aminocyclohexyl)oxyethyl]-2,3-dimethyl-5-nitroimidazol-4-amine
PubChem CID103554999
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC NameN-[2-(4-aminocyclohexyl)oxyethyl]-2,3-dimethyl-5-nitroimidazol-4-amine
SMILESCc1nc([N+](=O)[O-])c(NCCOC2CCC(N)CC2)n1C
InChIInChI=1S/C13H23N5O3/c1-9-16-13(18(19)20)12(17(9)2)15-7-8-21-11-5-3-10(14)4-6-11/h10-11,15H,3-8,14H2,1-2H3
InChIKeyQGENVKOIBPPXJS-UHFFFAOYSA-N
XLogP1.34
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminocyclohexyl)oxyethyl]-2,3-dimethyl-5-nitroimidazol-4-amine?
The IUPAC name of N-[2-(4-aminocyclohexyl)oxyethyl]-2,3-dimethyl-5-nitroimidazol-4-amine (CID 103554999) is N-[2-(4-aminocyclohexyl)oxyethyl]-2,3-dimethyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-[2-(4-aminocyclohexyl)oxyethyl]-2,3-dimethyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-[2-(4-aminocyclohexyl)oxyethyl]-2,3-dimethyl-5-nitroimidazol-4-amine is Cc1nc([N+](=O)[O-])c(NCCOC2CCC(N)CC2)n1C.
What is the InChIKey of N-[2-(4-aminocyclohexyl)oxyethyl]-2,3-dimethyl-5-nitroimidazol-4-amine?
The InChIKey is QGENVKOIBPPXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-9-16-13(18(19)20)12(17(9)2)15-7-8-21-11-5-3-10(14)4-6-11/h10-11,15H,3-8,14H2,1-2H3.
What are the key properties of N-[2-(4-aminocyclohexyl)oxyethyl]-2,3-dimethyl-5-nitroimidazol-4-amine?
N-[2-(4-aminocyclohexyl)oxyethyl]-2,3-dimethyl-5-nitroimidazol-4-amine has a molecular weight of 297.36 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminocyclohexyl)oxyethyl]-2,3-dimethyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 103554999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).