3-methyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitroimidazol-4-amine

C14H23N5O4 — CID 42943744

IUPAC3-methyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCC(C1CCOC1)N1CCOCC1
InChIInChI=1S/C14H23N5O4/c1-17-10-16-14(19(20)21)13(17)15-8-12(11-2-5-23-9-11)18-3-6-22-7-4-18/h10-12,15H,2-9H2,1H3
InChIKeyWJZRRKBOQUYPFY-UHFFFAOYSA-N
MW325.37 g/mol
LogP0.48
Rot. Bonds6

About 3-methyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitroimidazol-4-amine

3-methyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitroimidazol-4-amine (PubChem CID 42943744) has the molecular formula C14H23N5O4 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-methyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name3-methyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitroimidazol-4-amine
PubChem CID42943744
Molecular FormulaC14H23N5O4
Molecular Weight325.37 g/mol
Exact Mass325.18
IUPAC Name3-methyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCC(C1CCOC1)N1CCOCC1
InChIInChI=1S/C14H23N5O4/c1-17-10-16-14(19(20)21)13(17)15-8-12(11-2-5-23-9-11)18-3-6-22-7-4-18/h10-12,15H,2-9H2,1H3
InChIKeyWJZRRKBOQUYPFY-UHFFFAOYSA-N
XLogP0.48
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.48
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitroimidazol-4-amine?
The IUPAC name of 3-methyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitroimidazol-4-amine (CID 42943744) is 3-methyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitroimidazol-4-amine.
What is the SMILES notation for 3-methyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitroimidazol-4-amine?
The canonical SMILES for 3-methyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitroimidazol-4-amine is Cn1cnc([N+](=O)[O-])c1NCC(C1CCOC1)N1CCOCC1.
What is the InChIKey of 3-methyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitroimidazol-4-amine?
The InChIKey is WJZRRKBOQUYPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O4/c1-17-10-16-14(19(20)21)13(17)15-8-12(11-2-5-23-9-11)18-3-6-22-7-4-18/h10-12,15H,2-9H2,1H3.
What are the key properties of 3-methyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitroimidazol-4-amine?
3-methyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitroimidazol-4-amine has a molecular weight of 325.37 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitroimidazol-4-amine is sourced from PubChem (CID 42943744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).