N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-phenylethane-1,2-diamine

C23H23N5 — CID 135268106

IUPACN'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-phenylethane-1,2-diamine
SMILESCc1cc(Cc2nnc(NCCNc3ccccc3)c3ccccc23)ccn1
InChIInChI=1S/C23H23N5/c1-17-15-18(11-12-24-17)16-22-20-9-5-6-10-21(20)23(28-27-22)26-14-13-25-19-7-3-2-4-8-19/h2-12,15,25H,13-14,16H2,1H3,(H,26,28)
InChIKeyDOXWAPLHKFQIJJ-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.45
Rot. Bonds7

About N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-phenylethane-1,2-diamine

N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-phenylethane-1,2-diamine (PubChem CID 135268106) has the molecular formula C23H23N5 and a molecular weight of 369.47 g/mol. Its IUPAC name is N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-phenylethane-1,2-diamine
PubChem CID135268106
Molecular FormulaC23H23N5
Molecular Weight369.47 g/mol
Exact Mass369.20
IUPAC NameN'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-phenylethane-1,2-diamine
SMILESCc1cc(Cc2nnc(NCCNc3ccccc3)c3ccccc23)ccn1
InChIInChI=1S/C23H23N5/c1-17-15-18(11-12-24-17)16-22-20-9-5-6-10-21(20)23(28-27-22)26-14-13-25-19-7-3-2-4-8-19/h2-12,15,25H,13-14,16H2,1H3,(H,26,28)
InChIKeyDOXWAPLHKFQIJJ-UHFFFAOYSA-N
XLogP4.45
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-phenylethane-1,2-diamine?
The IUPAC name of N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-phenylethane-1,2-diamine (CID 135268106) is N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-phenylethane-1,2-diamine.
What is the SMILES notation for N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-phenylethane-1,2-diamine?
The canonical SMILES for N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-phenylethane-1,2-diamine is Cc1cc(Cc2nnc(NCCNc3ccccc3)c3ccccc23)ccn1.
What is the InChIKey of N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-phenylethane-1,2-diamine?
The InChIKey is DOXWAPLHKFQIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5/c1-17-15-18(11-12-24-17)16-22-20-9-5-6-10-21(20)23(28-27-22)26-14-13-25-19-7-3-2-4-8-19/h2-12,15,25H,13-14,16H2,1H3,(H,26,28).
What are the key properties of N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-phenylethane-1,2-diamine?
N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-phenylethane-1,2-diamine has a molecular weight of 369.47 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-yl]-N-phenylethane-1,2-diamine is sourced from PubChem (CID 135268106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).