2-methoxy-5-nitro-4-[[(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]phenol

C17H21N5O4 — CID 119127366

IUPAC2-methoxy-5-nitro-4-[[(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]phenol
SMILESCOc1cc(CNC2CCCN(c3cccnn3)C2)c([N+](=O)[O-])cc1O
InChIInChI=1S/C17H21N5O4/c1-26-16-8-12(14(22(24)25)9-15(16)23)10-18-13-4-3-7-21(11-13)17-5-2-6-19-20-17/h2,5-6,8-9,13,18,23H,3-4,7,10-11H2,1H3
InChIKeyYVHDFTOMMWOCAL-UHFFFAOYSA-N
MW359.39 g/mol
LogP1.86
Rot. Bonds6

About 2-methoxy-5-nitro-4-[[(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]phenol

2-methoxy-5-nitro-4-[[(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]phenol (PubChem CID 119127366) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-methoxy-5-nitro-4-[[(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-5-nitro-4-[[(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]phenol
PubChem CID119127366
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name2-methoxy-5-nitro-4-[[(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]phenol
SMILESCOc1cc(CNC2CCCN(c3cccnn3)C2)c([N+](=O)[O-])cc1O
InChIInChI=1S/C17H21N5O4/c1-26-16-8-12(14(22(24)25)9-15(16)23)10-18-13-4-3-7-21(11-13)17-5-2-6-19-20-17/h2,5-6,8-9,13,18,23H,3-4,7,10-11H2,1H3
InChIKeyYVHDFTOMMWOCAL-UHFFFAOYSA-N
XLogP1.86
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119124011
(3R)-N-[(2,5-dimethoxyphenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 95321454
(3R)-N-[(2,4-dimethoxyphenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 124545138
N-[(4-methoxynaphthalen-1-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127439
(3S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 95336987
(3S)-N-[(2-chlorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 124544986
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127354
(3R)-N-[(2-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 124544993
N-[(3,4-dichlorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127375
N-[(5-bromo-2-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127371
(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 129375184
(3R)-N-(2-methylsulfonylethyl)-1-pyridazin-3-ylpiperidin-3-amine
CID 95331275

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-nitro-4-[[(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]phenol?
The IUPAC name of 2-methoxy-5-nitro-4-[[(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]phenol (CID 119127366) is 2-methoxy-5-nitro-4-[[(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]phenol.
What is the SMILES notation for 2-methoxy-5-nitro-4-[[(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]phenol?
The canonical SMILES for 2-methoxy-5-nitro-4-[[(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]phenol is COc1cc(CNC2CCCN(c3cccnn3)C2)c([N+](=O)[O-])cc1O.
What is the InChIKey of 2-methoxy-5-nitro-4-[[(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]phenol?
The InChIKey is YVHDFTOMMWOCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-26-16-8-12(14(22(24)25)9-15(16)23)10-18-13-4-3-7-21(11-13)17-5-2-6-19-20-17/h2,5-6,8-9,13,18,23H,3-4,7,10-11H2,1H3.
What are the key properties of 2-methoxy-5-nitro-4-[[(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]phenol?
2-methoxy-5-nitro-4-[[(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]phenol has a molecular weight of 359.39 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitro-4-[[(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]phenol is sourced from PubChem (CID 119127366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).