N-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine

C22H18N4O2 — CID 20875720

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine
SMILESc1cncc(Cc2nnc(NCc3ccc4c(c3)OCO4)c3ccccc23)c1
InChIInChI=1S/C22H18N4O2/c1-2-6-18-17(5-1)19(10-15-4-3-9-23-12-15)25-26-22(18)24-13-16-7-8-20-21(11-16)28-14-27-20/h1-9,11-12H,10,13-14H2,(H,24,26)
InChIKeyUBHYPLVSHWALKQ-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.96
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine

N-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine (PubChem CID 20875720) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine
PubChem CID20875720
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine
SMILESc1cncc(Cc2nnc(NCc3ccc4c(c3)OCO4)c3ccccc23)c1
InChIInChI=1S/C22H18N4O2/c1-2-6-18-17(5-1)19(10-15-4-3-9-23-12-15)25-26-22(18)24-13-16-7-8-20-21(11-16)28-14-27-20/h1-9,11-12H,10,13-14H2,(H,24,26)
InChIKeyUBHYPLVSHWALKQ-UHFFFAOYSA-N
XLogP3.96
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine
CID 122175740
3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
N-(1,3-benzodioxol-5-ylmethyl)-5-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109234571
4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine
CID 22542643
4-phenyl-N-(pyridin-3-ylmethyl)phthalazin-1-amine
CID 6407566
N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22542620
N-(1,3-benzodioxol-5-ylmethyl)-5-phenylpyrimidin-4-amine
CID 75384889
1-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 113198842
N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-1-pyridin-3-ylmethanamine
CID 5306415
2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium
CID 6997529
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-7-methylphthalazin-1-amine
CID 20646869

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine (CID 20875720) is N-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine is c1cncc(Cc2nnc(NCc3ccc4c(c3)OCO4)c3ccccc23)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine?
The InChIKey is UBHYPLVSHWALKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-2-6-18-17(5-1)19(10-15-4-3-9-23-12-15)25-26-22(18)24-13-16-7-8-20-21(11-16)28-14-27-20/h1-9,11-12H,10,13-14H2,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine?
N-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine has a molecular weight of 370.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine is sourced from PubChem (CID 20875720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).