(3S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine

C18H22N4O3 — CID 95336987

IUPAC(3S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
SMILESCOc1cc(CN[C@H]2CCCN(c3cccnn3)C2)cc2c1OCO2
InChIInChI=1S/C18H22N4O3/c1-23-15-8-13(9-16-18(15)25-12-24-16)10-19-14-4-3-7-22(11-14)17-5-2-6-20-21-17/h2,5-6,8-9,14,19H,3-4,7,10-12H2,1H3/t14-/m0/s1
InChIKeyBAGAMVIMAXENRD-AWEZNQCLSA-N
MW342.40 g/mol
LogP1.97
Rot. Bonds5

About (3S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine

(3S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine (PubChem CID 95336987) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
PubChem CID95336987
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(3S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
SMILESCOc1cc(CN[C@H]2CCCN(c3cccnn3)C2)cc2c1OCO2
InChIInChI=1S/C18H22N4O3/c1-23-15-8-13(9-16-18(15)25-12-24-16)10-19-14-4-3-7-22(11-14)17-5-2-6-20-21-17/h2,5-6,8-9,14,19H,3-4,7,10-12H2,1H3/t14-/m0/s1
InChIKeyBAGAMVIMAXENRD-AWEZNQCLSA-N
XLogP1.97
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine with MolForge

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119125297
(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-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127354
3-[(3S)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one
CID 129473045
N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119124011
N-[(4-methoxynaphthalen-1-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127439
2-methoxy-5-nitro-4-[[(1-pyridazin-3-ylpiperidin-3-yl)amino]methyl]phenol
CID 119127366
N-[(3,4-dichlorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127375
N-[(3-chlorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119123985
N-[[3-(3-methoxypropoxy)phenyl]methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127441
(3R)-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 95322953

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine?
The IUPAC name of (3S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine (CID 95336987) is (3S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine.
What is the SMILES notation for (3S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine?
The canonical SMILES for (3S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine is COc1cc(CN[C@H]2CCCN(c3cccnn3)C2)cc2c1OCO2.
What is the InChIKey of (3S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine?
The InChIKey is BAGAMVIMAXENRD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-23-15-8-13(9-16-18(15)25-12-24-16)10-19-14-4-3-7-22(11-14)17-5-2-6-20-21-17/h2,5-6,8-9,14,19H,3-4,7,10-12H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine?
(3S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine has a molecular weight of 342.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine is sourced from PubChem (CID 95336987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).