1-(4-ethylpiperazin-1-yl)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol

C13H23N5O3 — CID 134130541

IUPAC1-(4-ethylpiperazin-1-yl)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
SMILESCCN1CCN(CC(O)Cn2c([N+](=O)[O-])cnc2C)CC1
InChIInChI=1S/C13H23N5O3/c1-3-15-4-6-16(7-5-15)9-12(19)10-17-11(2)14-8-13(17)18(20)21/h8,12,19H,3-7,9-10H2,1-2H3
InChIKeyPGOQXFNJOGNTAY-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.10
Rot. Bonds6

About 1-(4-ethylpiperazin-1-yl)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol

1-(4-ethylpiperazin-1-yl)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol (PubChem CID 134130541) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
PubChem CID134130541
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
SMILESCCN1CCN(CC(O)Cn2c([N+](=O)[O-])cnc2C)CC1
InChIInChI=1S/C13H23N5O3/c1-3-15-4-6-16(7-5-15)9-12(19)10-17-11(2)14-8-13(17)18(20)21/h8,12,19H,3-7,9-10H2,1-2H3
InChIKeyPGOQXFNJOGNTAY-UHFFFAOYSA-N
XLogP0.10
TPSA87.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-(4-ethylpiperazin-1-yl)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol (CID 134130541) is 1-(4-ethylpiperazin-1-yl)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol is CCN1CCN(CC(O)Cn2c([N+](=O)[O-])cnc2C)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is PGOQXFNJOGNTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-3-15-4-6-16(7-5-15)9-12(19)10-17-11(2)14-8-13(17)18(20)21/h8,12,19H,3-7,9-10H2,1-2H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
1-(4-ethylpiperazin-1-yl)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 297.36 g/mol, XLogP of 0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 134130541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).