1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one;hydrochloride

C14H21ClN4O4 — CID 119437225

IUPAC1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)Cn1cc([N+](=O)[O-])ccc1=O.Cl
InChIInChI=1S/C14H20N4O4.ClH/c1-10(15)12-4-2-3-7-17(12)14(20)9-16-8-11(18(21)22)5-6-13(16)19;/h5-6,8,10,12H,2-4,7,9,15H2,1H3;1H
InChIKeyANHIDNDGHDILMF-UHFFFAOYSA-N
MW344.80 g/mol
LogP0.91
Rot. Bonds4

About 1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one;hydrochloride

1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one;hydrochloride (PubChem CID 119437225) has the molecular formula C14H21ClN4O4 and a molecular weight of 344.80 g/mol. Its IUPAC name is 1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one;hydrochloride
PubChem CID119437225
Molecular FormulaC14H21ClN4O4
Molecular Weight344.80 g/mol
Exact Mass344.13
IUPAC Name1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)Cn1cc([N+](=O)[O-])ccc1=O.Cl
InChIInChI=1S/C14H20N4O4.ClH/c1-10(15)12-4-2-3-7-17(12)14(20)9-16-8-11(18(21)22)5-6-13(16)19;/h5-6,8,10,12H,2-4,7,9,15H2,1H3;1H
InChIKeyANHIDNDGHDILMF-UHFFFAOYSA-N
XLogP0.91
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 50.91
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-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 63255250
1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356458
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-nitrophenyl)ethanone
CID 119435716
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
CID 119436072
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 119434799
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-nitrophenoxy)ethanone;hydrochloride
CID 119434490
[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 63255057
1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride
CID 119435273
1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 86783289
1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromopyrimidine-2,4-dione
CID 119435455
5-nitro-1-[2-oxo-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]pyridin-2-one
CID 95344927
4-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119434625

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one;hydrochloride?
The IUPAC name of 1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one;hydrochloride (CID 119437225) is 1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one;hydrochloride.
What is the SMILES notation for 1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one;hydrochloride?
The canonical SMILES for 1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one;hydrochloride is CC(N)C1CCCCN1C(=O)Cn1cc([N+](=O)[O-])ccc1=O.Cl.
What is the InChIKey of 1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one;hydrochloride?
The InChIKey is ANHIDNDGHDILMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4.ClH/c1-10(15)12-4-2-3-7-17(12)14(20)9-16-8-11(18(21)22)5-6-13(16)19;/h5-6,8,10,12H,2-4,7,9,15H2,1H3;1H.
What are the key properties of 1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one;hydrochloride?
1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one;hydrochloride has a molecular weight of 344.80 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one;hydrochloride is sourced from PubChem (CID 119437225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).