2-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]ethyl acetate

C14H20N4O4 — CID 110173650

IUPAC2-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]ethyl acetate
SMILESCC(=O)OCCNc1nc(N2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O4/c1-11(19)22-10-7-15-14-12(18(20)21)5-6-13(16-14)17-8-3-2-4-9-17/h5-6H,2-4,7-10H2,1H3,(H,15,16)
InChIKeyPOFWIJZHHOENSL-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.96
Rot. Bonds6

About 2-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]ethyl acetate

2-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]ethyl acetate (PubChem CID 110173650) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]ethyl acetate.

Molecular Properties

Compound Name2-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]ethyl acetate
PubChem CID110173650
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name2-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]ethyl acetate
SMILESCC(=O)OCCNc1nc(N2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O4/c1-11(19)22-10-7-15-14-12(18(20)21)5-6-13(16-14)17-8-3-2-4-9-17/h5-6H,2-4,7-10H2,1H3,(H,15,16)
InChIKeyPOFWIJZHHOENSL-UHFFFAOYSA-N
XLogP1.96
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-6-pyrrolidin-1-yl-N-(2-quinolin-2-ylsulfanylethyl)pyridin-2-amine
CID 110172970
N-(2-methylpropyl)-6-morpholin-4-yl-3-nitropyridin-2-amine
CID 83290506
3-nitro-6-piperidin-1-ylpyridine-2-carbonitrile
CID 133499892
formic acid;N-(2-methoxyethyl)-6-methyl-3-nitropyridin-2-amine
CID 175490837
6-N-ethyl-3-nitro-2-N-(2-piperidin-1-ylethyl)pyridine-2,6-diamine
CID 80786129
6-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridin-2-amine
CID 115715261
N-(2-cyclopentyloxyethyl)-6-methyl-3-nitropyridin-2-amine
CID 81138260
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine
CID 110183836
6-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridin-2-amine
CID 114156896
methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 80711750
ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 13290753
2-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 115321260

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]ethyl acetate?
The IUPAC name of 2-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]ethyl acetate (CID 110173650) is 2-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]ethyl acetate.
What is the SMILES notation for 2-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]ethyl acetate?
The canonical SMILES for 2-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]ethyl acetate is CC(=O)OCCNc1nc(N2CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]ethyl acetate?
The InChIKey is POFWIJZHHOENSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-11(19)22-10-7-15-14-12(18(20)21)5-6-13(16-14)17-8-3-2-4-9-17/h5-6H,2-4,7-10H2,1H3,(H,15,16).
What are the key properties of 2-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]ethyl acetate?
2-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]ethyl acetate has a molecular weight of 308.34 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]ethyl acetate is sourced from PubChem (CID 110173650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).