3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-5-nitroimidazol-4-amine

C13H23N5O2 — CID 18095732

IUPAC3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-5-nitroimidazol-4-amine
SMILESCC1CCCCN1CCCNc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C13H23N5O2/c1-11-6-3-4-8-17(11)9-5-7-14-12-13(18(19)20)15-10-16(12)2/h10-11,14H,3-9H2,1-2H3
InChIKeyCOACURPOTYESOP-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.00
Rot. Bonds6

About 3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-5-nitroimidazol-4-amine

3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-5-nitroimidazol-4-amine (PubChem CID 18095732) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-5-nitroimidazol-4-amine
PubChem CID18095732
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-5-nitroimidazol-4-amine
SMILESCC1CCCCN1CCCNc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C13H23N5O2/c1-11-6-3-4-8-17(11)9-5-7-14-12-13(18(19)20)15-10-16(12)2/h10-11,14H,3-9H2,1-2H3
InChIKeyCOACURPOTYESOP-UHFFFAOYSA-N
XLogP2.00
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-5-nitroimidazol-4-amine?
The IUPAC name of 3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-5-nitroimidazol-4-amine (CID 18095732) is 3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-5-nitroimidazol-4-amine.
What is the SMILES notation for 3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-5-nitroimidazol-4-amine?
The canonical SMILES for 3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-5-nitroimidazol-4-amine is CC1CCCCN1CCCNc1c([N+](=O)[O-])ncn1C.
What is the InChIKey of 3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-5-nitroimidazol-4-amine?
The InChIKey is COACURPOTYESOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-11-6-3-4-8-17(11)9-5-7-14-12-13(18(19)20)15-10-16(12)2/h10-11,14H,3-9H2,1-2H3.
What are the key properties of 3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-5-nitroimidazol-4-amine?
3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-5-nitroimidazol-4-amine has a molecular weight of 281.36 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-5-nitroimidazol-4-amine is sourced from PubChem (CID 18095732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).