N-[(4-chlorophenyl)methyl]-4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-amine

C22H19ClN4 — CID 22386452

IUPACN-[(4-chlorophenyl)methyl]-4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-amine
SMILESCc1cc(Cc2nnc(NCc3ccc(Cl)cc3)c3ccccc23)ccn1
InChIInChI=1S/C22H19ClN4/c1-15-12-17(10-11-24-15)13-21-19-4-2-3-5-20(19)22(27-26-21)25-14-16-6-8-18(23)9-7-16/h2-12H,13-14H2,1H3,(H,25,27)
InChIKeyODVRLMHVKLQESL-UHFFFAOYSA-N
MW374.88 g/mol
LogP5.19
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-amine

N-[(4-chlorophenyl)methyl]-4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-amine (PubChem CID 22386452) has the molecular formula C22H19ClN4 and a molecular weight of 374.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-amine
PubChem CID22386452
Molecular FormulaC22H19ClN4
Molecular Weight374.88 g/mol
Exact Mass374.13
IUPAC NameN-[(4-chlorophenyl)methyl]-4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-amine
SMILESCc1cc(Cc2nnc(NCc3ccc(Cl)cc3)c3ccccc23)ccn1
InChIInChI=1S/C22H19ClN4/c1-15-12-17(10-11-24-15)13-21-19-4-2-3-5-20(19)22(27-26-21)25-14-16-6-8-18(23)9-7-16/h2-12H,13-14H2,1H3,(H,25,27)
InChIKeyODVRLMHVKLQESL-UHFFFAOYSA-N
XLogP5.19
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.88
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-amine (CID 22386452) is N-[(4-chlorophenyl)methyl]-4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-amine is Cc1cc(Cc2nnc(NCc3ccc(Cl)cc3)c3ccccc23)ccn1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-amine?
The InChIKey is ODVRLMHVKLQESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4/c1-15-12-17(10-11-24-15)13-21-19-4-2-3-5-20(19)22(27-26-21)25-14-16-6-8-18(23)9-7-16/h2-12H,13-14H2,1H3,(H,25,27).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-amine?
N-[(4-chlorophenyl)methyl]-4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-amine has a molecular weight of 374.88 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-[(2-methyl-4-pyridinyl)methyl]phthalazin-1-amine is sourced from PubChem (CID 22386452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).