4-N-methyl-4-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]cyclohexane-1,4-diamine

C13H23N5O2 — CID 79121562

IUPAC4-N-methyl-4-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]cyclohexane-1,4-diamine
SMILESCc1ncc([N+](=O)[O-])n1CCN(C)C1CCC(N)CC1
InChIInChI=1S/C13H23N5O2/c1-10-15-9-13(18(19)20)17(10)8-7-16(2)12-5-3-11(14)4-6-12/h9,11-12H,3-8,14H2,1-2H3
InChIKeyLWDROEZMODMRHB-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.30
Rot. Bonds5

About 4-N-methyl-4-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]cyclohexane-1,4-diamine

4-N-methyl-4-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]cyclohexane-1,4-diamine (PubChem CID 79121562) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-N-methyl-4-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]cyclohexane-1,4-diamine
PubChem CID79121562
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name4-N-methyl-4-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]cyclohexane-1,4-diamine
SMILESCc1ncc([N+](=O)[O-])n1CCN(C)C1CCC(N)CC1
InChIInChI=1S/C13H23N5O2/c1-10-15-9-13(18(19)20)17(10)8-7-16(2)12-5-3-11(14)4-6-12/h9,11-12H,3-8,14H2,1-2H3
InChIKeyLWDROEZMODMRHB-UHFFFAOYSA-N
XLogP1.30
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-4-yl]methyl carbamate
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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-methyl-4-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]cyclohexane-1,4-diamine (CID 79121562) is 4-N-methyl-4-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]cyclohexane-1,4-diamine is Cc1ncc([N+](=O)[O-])n1CCN(C)C1CCC(N)CC1.
What is the InChIKey of 4-N-methyl-4-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]cyclohexane-1,4-diamine?
The InChIKey is LWDROEZMODMRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-10-15-9-13(18(19)20)17(10)8-7-16(2)12-5-3-11(14)4-6-12/h9,11-12H,3-8,14H2,1-2H3.
What are the key properties of 4-N-methyl-4-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]cyclohexane-1,4-diamine?
4-N-methyl-4-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]cyclohexane-1,4-diamine has a molecular weight of 281.36 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 79121562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).