N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine

C18H21ClN4O2 — CID 119125297

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
SMILESClc1cc(CNC2CCCN(c3cccnn3)C2)cc2c1OCCO2
InChIInChI=1S/C18H21ClN4O2/c19-15-9-13(10-16-18(15)25-8-7-24-16)11-20-14-3-2-6-23(12-14)17-4-1-5-21-22-17/h1,4-5,9-10,14,20H,2-3,6-8,11-12H2
InChIKeyPIYRIVVBRBKKNX-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.66
Rot. Bonds4

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine (PubChem CID 119125297) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
PubChem CID119125297
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
SMILESClc1cc(CNC2CCCN(c3cccnn3)C2)cc2c1OCCO2
InChIInChI=1S/C18H21ClN4O2/c19-15-9-13(10-16-18(15)25-8-7-24-16)11-20-14-3-2-6-23(12-14)17-4-1-5-21-22-17/h1,4-5,9-10,14,20H,2-3,6-8,11-12H2
InChIKeyPIYRIVVBRBKKNX-UHFFFAOYSA-N
XLogP2.66
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine with MolForge

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127375
(3S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 95336987
N-[(3-chlorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119123985
(3S)-N-[(2-chlorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 124544986
(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 129375184
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentanamine
CID 43087524
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
CID 43217019
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclohexanamine
CID 43216998
(3R)-N-[(2-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 124544993
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127367
N-[(5-bromo-2-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127371
(3R)-N-[(2,6-difluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 124545142

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine (CID 119125297) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine is Clc1cc(CNC2CCCN(c3cccnn3)C2)cc2c1OCCO2.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine?
The InChIKey is PIYRIVVBRBKKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c19-15-9-13(10-16-18(15)25-8-7-24-16)11-20-14-3-2-6-23(12-14)17-4-1-5-21-22-17/h1,4-5,9-10,14,20H,2-3,6-8,11-12H2.
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine has a molecular weight of 360.85 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine is sourced from PubChem (CID 119125297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).