2-methyl-1-[4-[(3-methyl-5-nitroimidazol-4-yl)amino]piperidin-1-yl]propan-1-one

C13H21N5O3 — CID 34000782

IUPAC2-methyl-1-[4-[(3-methyl-5-nitroimidazol-4-yl)amino]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(Nc2c([N+](=O)[O-])ncn2C)CC1
InChIInChI=1S/C13H21N5O3/c1-9(2)13(19)17-6-4-10(5-7-17)15-12-11(18(20)21)14-8-16(12)3/h8-10,15H,4-7H2,1-3H3
InChIKeyBBSODMXZMWCZHJ-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.39
Rot. Bonds4

About 2-methyl-1-[4-[(3-methyl-5-nitroimidazol-4-yl)amino]piperidin-1-yl]propan-1-one

2-methyl-1-[4-[(3-methyl-5-nitroimidazol-4-yl)amino]piperidin-1-yl]propan-1-one (PubChem CID 34000782) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-methyl-1-[4-[(3-methyl-5-nitroimidazol-4-yl)amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[(3-methyl-5-nitroimidazol-4-yl)amino]piperidin-1-yl]propan-1-one
PubChem CID34000782
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name2-methyl-1-[4-[(3-methyl-5-nitroimidazol-4-yl)amino]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(Nc2c([N+](=O)[O-])ncn2C)CC1
InChIInChI=1S/C13H21N5O3/c1-9(2)13(19)17-6-4-10(5-7-17)15-12-11(18(20)21)14-8-16(12)3/h8-10,15H,4-7H2,1-3H3
InChIKeyBBSODMXZMWCZHJ-UHFFFAOYSA-N
XLogP1.39
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.39
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 2-methyl-1-[4-[(3-methyl-5-nitroimidazol-4-yl)amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[(3-methyl-5-nitroimidazol-4-yl)amino]piperidin-1-yl]propan-1-one (CID 34000782) is 2-methyl-1-[4-[(3-methyl-5-nitroimidazol-4-yl)amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[(3-methyl-5-nitroimidazol-4-yl)amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[(3-methyl-5-nitroimidazol-4-yl)amino]piperidin-1-yl]propan-1-one is CC(C)C(=O)N1CCC(Nc2c([N+](=O)[O-])ncn2C)CC1.
What is the InChIKey of 2-methyl-1-[4-[(3-methyl-5-nitroimidazol-4-yl)amino]piperidin-1-yl]propan-1-one?
The InChIKey is BBSODMXZMWCZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-9(2)13(19)17-6-4-10(5-7-17)15-12-11(18(20)21)14-8-16(12)3/h8-10,15H,4-7H2,1-3H3.
What are the key properties of 2-methyl-1-[4-[(3-methyl-5-nitroimidazol-4-yl)amino]piperidin-1-yl]propan-1-one?
2-methyl-1-[4-[(3-methyl-5-nitroimidazol-4-yl)amino]piperidin-1-yl]propan-1-one has a molecular weight of 295.34 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[(3-methyl-5-nitroimidazol-4-yl)amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 34000782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).