2-[1-[5-[[(3-nitro-2-pyridinyl)amino]methyl]-2-pyridinyl]piperidin-2-yl]ethanol

C18H23N5O3 — CID 47049237

IUPAC2-[1-[5-[[(3-nitro-2-pyridinyl)amino]methyl]-2-pyridinyl]piperidin-2-yl]ethanol
SMILESO=[N+]([O-])c1cccnc1NCc1ccc(N2CCCCC2CCO)nc1
InChIInChI=1S/C18H23N5O3/c24-11-8-15-4-1-2-10-22(15)17-7-6-14(12-20-17)13-21-18-16(23(25)26)5-3-9-19-18/h3,5-7,9,12,15,24H,1-2,4,8,10-11,13H2,(H,19,21)
InChIKeyKOWVYTZJOIKDRE-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.74
Rot. Bonds7

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

2-[1-[5-[[(3-nitro-2-pyridinyl)amino]methyl]-2-pyridinyl]piperidin-2-yl]ethanol (PubChem CID 47049237) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[1-[5-[[(3-nitro-2-pyridinyl)amino]methyl]-2-pyridinyl]piperidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[5-[[(3-nitro-2-pyridinyl)amino]methyl]-2-pyridinyl]piperidin-2-yl]ethanol
PubChem CID47049237
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name2-[1-[5-[[(3-nitro-2-pyridinyl)amino]methyl]-2-pyridinyl]piperidin-2-yl]ethanol
SMILESO=[N+]([O-])c1cccnc1NCc1ccc(N2CCCCC2CCO)nc1
InChIInChI=1S/C18H23N5O3/c24-11-8-15-4-1-2-10-22(15)17-7-6-14(12-20-17)13-21-18-16(23(25)26)5-3-9-19-18/h3,5-7,9,12,15,24H,1-2,4,8,10-11,13H2,(H,19,21)
InChIKeyKOWVYTZJOIKDRE-UHFFFAOYSA-N
XLogP2.74
TPSA104.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[4-[[6-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methylamino]-3-nitrophenyl]-phenylmethanone
CID 51961110
1-[[6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(4-nitrophenyl)urea
CID 51961769
N-[[6-[2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3,3-dimethylbutanamide
CID 51085213
N-[[6-[2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]but-2-ynamide
CID 146075582
N-[[6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 97211768
2-[1-[5-(ethylamino)-2-pyridinyl]piperidin-2-yl]ethanol
CID 82104328
3-(4-fluorophenyl)-N-[[6-[2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide
CID 47049399
3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578
N-cycloheptyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115306651
2-[2-[(3-nitro-2-pyridinyl)amino]cyclopentyl]ethanol
CID 133496220
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine
CID 43081483
2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol
CID 60677657

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[[(3-nitro-2-pyridinyl)amino]methyl]-2-pyridinyl]piperidin-2-yl]ethanol?
The IUPAC name of 2-[1-[5-[[(3-nitro-2-pyridinyl)amino]methyl]-2-pyridinyl]piperidin-2-yl]ethanol (CID 47049237) is 2-[1-[5-[[(3-nitro-2-pyridinyl)amino]methyl]-2-pyridinyl]piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[1-[5-[[(3-nitro-2-pyridinyl)amino]methyl]-2-pyridinyl]piperidin-2-yl]ethanol?
The canonical SMILES for 2-[1-[5-[[(3-nitro-2-pyridinyl)amino]methyl]-2-pyridinyl]piperidin-2-yl]ethanol is O=[N+]([O-])c1cccnc1NCc1ccc(N2CCCCC2CCO)nc1.
What is the InChIKey of 2-[1-[5-[[(3-nitro-2-pyridinyl)amino]methyl]-2-pyridinyl]piperidin-2-yl]ethanol?
The InChIKey is KOWVYTZJOIKDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c24-11-8-15-4-1-2-10-22(15)17-7-6-14(12-20-17)13-21-18-16(23(25)26)5-3-9-19-18/h3,5-7,9,12,15,24H,1-2,4,8,10-11,13H2,(H,19,21).
What are the key properties of 2-[1-[5-[[(3-nitro-2-pyridinyl)amino]methyl]-2-pyridinyl]piperidin-2-yl]ethanol?
2-[1-[5-[[(3-nitro-2-pyridinyl)amino]methyl]-2-pyridinyl]piperidin-2-yl]ethanol has a molecular weight of 357.41 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[[(3-nitro-2-pyridinyl)amino]methyl]-2-pyridinyl]piperidin-2-yl]ethanol is sourced from PubChem (CID 47049237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).