N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylphthalazin-1-amine

C28H30N4 — CID 11091137

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylphthalazin-1-amine
SMILESc1ccc(CN2CCC(CCNc3nnc(-c4ccccc4)c4ccccc34)CC2)cc1
InChIInChI=1S/C28H30N4/c1-3-9-23(10-4-1)21-32-19-16-22(17-20-32)15-18-29-28-26-14-8-7-13-25(26)27(30-31-28)24-11-5-2-6-12-24/h1-14,22H,15-21H2,(H,29,31)
InChIKeyQQCCOTBRJNQDJR-UHFFFAOYSA-N
MW422.58 g/mol
LogP6.01
Rot. Bonds7

About N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylphthalazin-1-amine

N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylphthalazin-1-amine (PubChem CID 11091137) has the molecular formula C28H30N4 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylphthalazin-1-amine.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylphthalazin-1-amine
PubChem CID11091137
Molecular FormulaC28H30N4
Molecular Weight422.58 g/mol
Exact Mass422.25
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylphthalazin-1-amine
SMILESc1ccc(CN2CCC(CCNc3nnc(-c4ccccc4)c4ccccc34)CC2)cc1
InChIInChI=1S/C28H30N4/c1-3-9-23(10-4-1)21-32-19-16-22(17-20-32)15-18-29-28-26-14-8-7-13-25(26)27(30-31-28)24-11-5-2-6-12-24/h1-14,22H,15-21H2,(H,29,31)
InChIKeyQQCCOTBRJNQDJR-UHFFFAOYSA-N
XLogP6.01
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylphthalazin-1-amine?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylphthalazin-1-amine (CID 11091137) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylphthalazin-1-amine.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylphthalazin-1-amine?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylphthalazin-1-amine is c1ccc(CN2CCC(CCNc3nnc(-c4ccccc4)c4ccccc34)CC2)cc1.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylphthalazin-1-amine?
The InChIKey is QQCCOTBRJNQDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4/c1-3-9-23(10-4-1)21-32-19-16-22(17-20-32)15-18-29-28-26-14-8-7-13-25(26)27(30-31-28)24-11-5-2-6-12-24/h1-14,22H,15-21H2,(H,29,31).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylphthalazin-1-amine?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylphthalazin-1-amine has a molecular weight of 422.58 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylphthalazin-1-amine is sourced from PubChem (CID 11091137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).