[4-ethyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine

C14H25N5O2 — CID 103353430

IUPAC[4-ethyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine
SMILESCCC1CCN(CCn2c([N+](=O)[O-])cnc2C)C(CN)C1
InChIInChI=1S/C14H25N5O2/c1-3-12-4-5-17(13(8-12)9-15)6-7-18-11(2)16-10-14(18)19(20)21/h10,12-13H,3-9,15H2,1-2H3
InChIKeyCTRXDJZWLSUWOE-UHFFFAOYSA-N
MW295.39 g/mol
LogP1.55
Rot. Bonds6

About [4-ethyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine

[4-ethyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine (PubChem CID 103353430) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is [4-ethyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine.

Molecular Properties

Compound Name[4-ethyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine
PubChem CID103353430
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC Name[4-ethyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine
SMILESCCC1CCN(CCn2c([N+](=O)[O-])cnc2C)C(CN)C1
InChIInChI=1S/C14H25N5O2/c1-3-12-4-5-17(13(8-12)9-15)6-7-18-11(2)16-10-14(18)19(20)21/h10,12-13H,3-9,15H2,1-2H3
InChIKeyCTRXDJZWLSUWOE-UHFFFAOYSA-N
XLogP1.55
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of [4-ethyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine?
The IUPAC name of [4-ethyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine (CID 103353430) is [4-ethyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine.
What is the SMILES notation for [4-ethyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine?
The canonical SMILES for [4-ethyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine is CCC1CCN(CCn2c([N+](=O)[O-])cnc2C)C(CN)C1.
What is the InChIKey of [4-ethyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine?
The InChIKey is CTRXDJZWLSUWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2/c1-3-12-4-5-17(13(8-12)9-15)6-7-18-11(2)16-10-14(18)19(20)21/h10,12-13H,3-9,15H2,1-2H3.
What are the key properties of [4-ethyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine?
[4-ethyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine has a molecular weight of 295.39 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine is sourced from PubChem (CID 103353430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).