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

C15H22N4O4 — CID 133376904

IUPAC3-methoxy-1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCC(Nc2cc(C)c([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C15H22N4O4/c1-11-9-14(16-10-13(11)19(21)22)17-12-3-6-18(7-4-12)15(20)5-8-23-2/h9-10,12H,3-8H2,1-2H3,(H,16,17)
InChIKeyOZTXVLKEWDHTKF-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.74
Rot. Bonds6

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

3-methoxy-1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]propan-1-one (PubChem CID 133376904) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-methoxy-1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]propan-1-one
PubChem CID133376904
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name3-methoxy-1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCC(Nc2cc(C)c([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C15H22N4O4/c1-11-9-14(16-10-13(11)19(21)22)17-12-3-6-18(7-4-12)15(20)5-8-23-2/h9-10,12H,3-8H2,1-2H3,(H,16,17)
InChIKeyOZTXVLKEWDHTKF-UHFFFAOYSA-N
XLogP1.74
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.74
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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Related Compounds

1-(4-acetylpiperazin-1-yl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-1-one
CID 133329825
3-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidine-1-carboxamide
CID 75455179
3-[(4-methyl-5-nitro-2-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
CID 115669026
4-methyl-5-nitro-N-(4-propylcyclohexyl)pyridin-2-amine
CID 79173963
4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine
CID 133343060
N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-4-methyl-5-nitropyridin-2-amine
CID 133343778
N-(1-ethylpiperidin-4-yl)-5-methyl-4-nitropyridin-2-amine
CID 83268812
9-methyl-N-(4-methyl-5-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 79165263
N-(4-methoxy-2,2-dimethylbutyl)-4-methyl-5-nitropyridin-2-amine
CID 104624078
N-cyclohex-3-en-1-yl-4-methyl-5-nitropyridin-2-amine
CID 79177090
N-(2-methoxyethyl)-2-[(4-methyl-5-nitro-2-pyridinyl)amino]acetamide
CID 112696061
3-[(4-methyl-5-nitro-2-pyridinyl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 133339717

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-methoxy-1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]propan-1-one (CID 133376904) is 3-methoxy-1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]propan-1-one is COCCC(=O)N1CCC(Nc2cc(C)c([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 3-methoxy-1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]propan-1-one?
The InChIKey is OZTXVLKEWDHTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-11-9-14(16-10-13(11)19(21)22)17-12-3-6-18(7-4-12)15(20)5-8-23-2/h9-10,12H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 3-methoxy-1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]propan-1-one?
3-methoxy-1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]propan-1-one has a molecular weight of 322.37 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 133376904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).