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

C15H22N4O3 — CID 133343540

IUPAC2-[(4-methyl-5-nitro-2-pyridinyl)amino]-1-(2-methylpiperidin-1-yl)propan-1-one
SMILESCc1cc(NC(C)C(=O)N2CCCCC2C)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O3/c1-10-8-14(16-9-13(10)19(21)22)17-12(3)15(20)18-7-5-4-6-11(18)2/h8-9,11-12H,4-7H2,1-3H3,(H,16,17)
InChIKeyMLEJXIUIPQFQPJ-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.50
Rot. Bonds4

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

2-[(4-methyl-5-nitro-2-pyridinyl)amino]-1-(2-methylpiperidin-1-yl)propan-1-one (PubChem CID 133343540) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[(4-methyl-5-nitro-2-pyridinyl)amino]-1-(2-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[(4-methyl-5-nitro-2-pyridinyl)amino]-1-(2-methylpiperidin-1-yl)propan-1-one
PubChem CID133343540
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name2-[(4-methyl-5-nitro-2-pyridinyl)amino]-1-(2-methylpiperidin-1-yl)propan-1-one
SMILESCc1cc(NC(C)C(=O)N2CCCCC2C)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O3/c1-10-8-14(16-9-13(10)19(21)22)17-12(3)15(20)18-7-5-4-6-11(18)2/h8-9,11-12H,4-7H2,1-3H3,(H,16,17)
InChIKeyMLEJXIUIPQFQPJ-UHFFFAOYSA-N
XLogP2.50
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.50
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

(2S)-2-[(5-fluoro-2-pyridinyl)amino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
CID 124880339
2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(2-methylpiperidin-1-yl)propan-1-one
CID 133437098
4-[[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-3-nitrobenzonitrile
CID 133285543
2-cyclopropyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]acetic acid
CID 79173611
(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 103730785
(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 120964560
4-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 79174122
3-[(4-methyl-5-nitro-2-pyridinyl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 133339717
N,3-dimethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butanamide
CID 133388185
2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 79176232
6-[[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]amino]pyridine-2-carboxamide
CID 97349074
4-methyl-5-nitro-N-(2-piperidin-1-ylpropyl)pyridin-2-amine
CID 79173745

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-nitro-2-pyridinyl)amino]-1-(2-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[(4-methyl-5-nitro-2-pyridinyl)amino]-1-(2-methylpiperidin-1-yl)propan-1-one (CID 133343540) is 2-[(4-methyl-5-nitro-2-pyridinyl)amino]-1-(2-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[(4-methyl-5-nitro-2-pyridinyl)amino]-1-(2-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[(4-methyl-5-nitro-2-pyridinyl)amino]-1-(2-methylpiperidin-1-yl)propan-1-one is Cc1cc(NC(C)C(=O)N2CCCCC2C)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methyl-5-nitro-2-pyridinyl)amino]-1-(2-methylpiperidin-1-yl)propan-1-one?
The InChIKey is MLEJXIUIPQFQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-10-8-14(16-9-13(10)19(21)22)17-12(3)15(20)18-7-5-4-6-11(18)2/h8-9,11-12H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(4-methyl-5-nitro-2-pyridinyl)amino]-1-(2-methylpiperidin-1-yl)propan-1-one?
2-[(4-methyl-5-nitro-2-pyridinyl)amino]-1-(2-methylpiperidin-1-yl)propan-1-one has a molecular weight of 306.37 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-nitro-2-pyridinyl)amino]-1-(2-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 133343540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).