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

C16H24N4O3 — CID 133305619

IUPAC3-methyl-1-[4-[(3-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one
SMILESCc1cc([N+](=O)[O-])cnc1NC1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C16H24N4O3/c1-11(2)8-15(21)19-6-4-13(5-7-19)18-16-12(3)9-14(10-17-16)20(22)23/h9-11,13H,4-8H2,1-3H3,(H,17,18)
InChIKeyCOVZUJUTGFMAGG-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.75
Rot. Bonds5

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

3-methyl-1-[4-[(3-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one (PubChem CID 133305619) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-methyl-1-[4-[(3-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[(3-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one
PubChem CID133305619
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name3-methyl-1-[4-[(3-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one
SMILESCc1cc([N+](=O)[O-])cnc1NC1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C16H24N4O3/c1-11(2)8-15(21)19-6-4-13(5-7-19)18-16-12(3)9-14(10-17-16)20(22)23/h9-11,13H,4-8H2,1-3H3,(H,17,18)
InChIKeyCOVZUJUTGFMAGG-UHFFFAOYSA-N
XLogP2.75
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[4-[(3-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]cyclohexan-1-ol
CID 133376408
N-(3-methyl-5-nitro-2-pyridinyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 78951023
3-methyl-5-nitro-N-(thiolan-3-yl)pyridin-2-amine
CID 103704257
N-(3-methoxycyclohexyl)-3-methyl-5-nitropyridin-2-amine
CID 133399425
N-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-methyl-5-nitropyridin-2-amine
CID 129471050
3-methyl-N-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-5-nitropyridin-2-amine
CID 133417515
N-cycloheptyl-N'-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115306690
N-(3-methyl-5-nitro-2-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 133281537
1-N-(3-methyl-5-nitro-2-pyridinyl)cyclopropane-1,2-diamine
CID 62475699
3-methyl-N-(3-methylbutyl)-5-nitropyridin-2-amine
CID 62477027
2-[(3-methyl-5-nitro-2-pyridinyl)amino]-N-propan-2-ylacetamide
CID 62477037
N-(2-cyclopropyloxan-4-yl)-3-methyl-5-nitropyridin-2-amine
CID 133473587

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[(3-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[(3-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one (CID 133305619) is 3-methyl-1-[4-[(3-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[(3-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[(3-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one is Cc1cc([N+](=O)[O-])cnc1NC1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of 3-methyl-1-[4-[(3-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one?
The InChIKey is COVZUJUTGFMAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-11(2)8-15(21)19-6-4-13(5-7-19)18-16-12(3)9-14(10-17-16)20(22)23/h9-11,13H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 3-methyl-1-[4-[(3-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one?
3-methyl-1-[4-[(3-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one has a molecular weight of 320.39 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[(3-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 133305619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).