N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine

C17H21N5O3 — CID 119124011

IUPACN-[(4-methoxy-3-nitrophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
SMILESCOc1ccc(CNC2CCCN(c3cccnn3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O3/c1-25-16-7-6-13(10-15(16)22(23)24)11-18-14-4-3-9-21(12-14)17-5-2-8-19-20-17/h2,5-8,10,14,18H,3-4,9,11-12H2,1H3
InChIKeyIOMAXCNAVSVBEB-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.15
Rot. Bonds6

About N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine

N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine (PubChem CID 119124011) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine.

Molecular Properties

Compound NameN-[(4-methoxy-3-nitrophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
PubChem CID119124011
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC NameN-[(4-methoxy-3-nitrophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
SMILESCOc1ccc(CNC2CCCN(c3cccnn3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O3/c1-25-16-7-6-13(10-15(16)22(23)24)11-18-14-4-3-9-21(12-14)17-5-2-8-19-20-17/h2,5-8,10,14,18H,3-4,9,11-12H2,1H3
InChIKeyIOMAXCNAVSVBEB-UHFFFAOYSA-N
XLogP2.15
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
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

2-methoxy-5-nitro-4-[[(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]phenol
CID 119127366
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127354
(3R)-N-[(2,5-dimethoxyphenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 95321454
(3S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 95336987
N-[(3,4-dichlorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127375
N-[(4-methoxynaphthalen-1-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127439
(3R)-N-[(2,4-dimethoxyphenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 124545138
N-[(3-chlorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119123985
1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[(4-nitrophenyl)methyl]piperidin-3-amine
CID 175426048
N-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 56822888
1-pyridazin-3-yl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidin-3-amine
CID 119127379
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127367

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine?
The IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine (CID 119124011) is N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine.
What is the SMILES notation for N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine?
The canonical SMILES for N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine is COc1ccc(CNC2CCCN(c3cccnn3)C2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine?
The InChIKey is IOMAXCNAVSVBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-25-16-7-6-13(10-15(16)22(23)24)11-18-14-4-3-9-21(12-14)17-5-2-8-19-20-17/h2,5-8,10,14,18H,3-4,9,11-12H2,1H3.
What are the key properties of N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine?
N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine has a molecular weight of 343.39 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine is sourced from PubChem (CID 119124011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).