2-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate

C13H19N5O4 — CID 15678842

IUPAC2-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate
SMILESCN1CCN(c2ncccc2C(=O)NCCO[N+](=O)[O-])CC1
InChIInChI=1S/C13H19N5O4/c1-16-6-8-17(9-7-16)12-11(3-2-4-14-12)13(19)15-5-10-22-18(20)21/h2-4H,5-10H2,1H3,(H,15,19)
InChIKeyIPPHPXJQNAXASF-UHFFFAOYSA-N
MW309.33 g/mol
LogP-0.23
Rot. Bonds6

About 2-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate

2-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate (PubChem CID 15678842) has the molecular formula C13H19N5O4 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate.

Molecular Properties

Compound Name2-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate
PubChem CID15678842
Molecular FormulaC13H19N5O4
Molecular Weight309.33 g/mol
Exact Mass309.14
IUPAC Name2-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate
SMILESCN1CCN(c2ncccc2C(=O)NCCO[N+](=O)[O-])CC1
InChIInChI=1S/C13H19N5O4/c1-16-6-8-17(9-7-16)12-11(3-2-4-14-12)13(19)15-5-10-22-18(20)21/h2-4H,5-10H2,1H3,(H,15,19)
InChIKeyIPPHPXJQNAXASF-UHFFFAOYSA-N
XLogP-0.23
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 5-0.23
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

2-[[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride
CID 67835919
methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate
CID 18536303
1-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone
CID 56692641
N,N-dimethyl-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 3040781
2-(4-methylpiperazin-1-yl)-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide
CID 84576829
2-[(2-hydroxybenzoyl)amino]ethyl nitrate
CID 23176246
N-[2-(4-tert-butylphenoxy)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide
CID 26126330
N-ethyl-2-piperidin-1-ylpyridine-3-carboxamide
CID 47231439
N-(3-aminopropyl)-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 119407815
N-(2-aminoethyl)-2-piperidin-1-ylpyridine-3-carboxamide;dihydrochloride
CID 119383900
2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride
CID 3017561
N-(2-aminoethyl)-2-morpholin-4-ylpyridine-3-carboxamide
CID 119383590

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate?
The IUPAC name of 2-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate (CID 15678842) is 2-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate.
What is the SMILES notation for 2-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate?
The canonical SMILES for 2-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate is CN1CCN(c2ncccc2C(=O)NCCO[N+](=O)[O-])CC1.
What is the InChIKey of 2-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate?
The InChIKey is IPPHPXJQNAXASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O4/c1-16-6-8-17(9-7-16)12-11(3-2-4-14-12)13(19)15-5-10-22-18(20)21/h2-4H,5-10H2,1H3,(H,15,19).
What are the key properties of 2-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate?
2-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate has a molecular weight of 309.33 g/mol, XLogP of -0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate is sourced from PubChem (CID 15678842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).