N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-butyl-6-phenylpyridazin-3-amine

C28H36N4 — CID 59867385

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-5-butyl-6-phenylpyridazin-3-amine
SMILESCCCCc1cc(NCCC2CCN(Cc3ccccc3)CC2)nnc1-c1ccccc1
InChIInChI=1S/C28H36N4/c1-2-3-12-26-21-27(30-31-28(26)25-13-8-5-9-14-25)29-18-15-23-16-19-32(20-17-23)22-24-10-6-4-7-11-24/h4-11,13-14,21,23H,2-3,12,15-20,22H2,1H3,(H,29,30)
InChIKeyOBWHHKOWVPRZMO-UHFFFAOYSA-N
MW428.62 g/mol
LogP6.20
Rot. Bonds10

About N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-butyl-6-phenylpyridazin-3-amine

N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-butyl-6-phenylpyridazin-3-amine (PubChem CID 59867385) has the molecular formula C28H36N4 and a molecular weight of 428.62 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-butyl-6-phenylpyridazin-3-amine.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-5-butyl-6-phenylpyridazin-3-amine
PubChem CID59867385
Molecular FormulaC28H36N4
Molecular Weight428.62 g/mol
Exact Mass428.29
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-5-butyl-6-phenylpyridazin-3-amine
SMILESCCCCc1cc(NCCC2CCN(Cc3ccccc3)CC2)nnc1-c1ccccc1
InChIInChI=1S/C28H36N4/c1-2-3-12-26-21-27(30-31-28(26)25-13-8-5-9-14-25)29-18-15-23-16-19-32(20-17-23)22-24-10-6-4-7-11-24/h4-11,13-14,21,23H,2-3,12,15-20,22H2,1H3,(H,29,30)
InChIKeyOBWHHKOWVPRZMO-UHFFFAOYSA-N
XLogP6.20
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 56.20
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]-5-butyl-6-phenylpyridazin-3-amine?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-butyl-6-phenylpyridazin-3-amine (CID 59867385) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-butyl-6-phenylpyridazin-3-amine.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-butyl-6-phenylpyridazin-3-amine?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-butyl-6-phenylpyridazin-3-amine is CCCCc1cc(NCCC2CCN(Cc3ccccc3)CC2)nnc1-c1ccccc1.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-butyl-6-phenylpyridazin-3-amine?
The InChIKey is OBWHHKOWVPRZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4/c1-2-3-12-26-21-27(30-31-28(26)25-13-8-5-9-14-25)29-18-15-23-16-19-32(20-17-23)22-24-10-6-4-7-11-24/h4-11,13-14,21,23H,2-3,12,15-20,22H2,1H3,(H,29,30).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-butyl-6-phenylpyridazin-3-amine?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-butyl-6-phenylpyridazin-3-amine has a molecular weight of 428.62 g/mol, XLogP of 6.20, 10 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]-5-butyl-6-phenylpyridazin-3-amine is sourced from PubChem (CID 59867385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).