3-[(1-benzylpiperidin-4-yl)amino]-5,6-diethylpyridazine-4-carbonitrile

C21H27N5 — CID 71853684

IUPAC3-[(1-benzylpiperidin-4-yl)amino]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(NC2CCN(Cc3ccccc3)CC2)c(C#N)c1CC
InChIInChI=1S/C21H27N5/c1-3-18-19(14-22)21(25-24-20(18)4-2)23-17-10-12-26(13-11-17)15-16-8-6-5-7-9-16/h5-9,17H,3-4,10-13,15H2,1-2H3,(H,23,25)
InChIKeyUPXVJDIFUNSAMZ-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.55
Rot. Bonds6

About 3-[(1-benzylpiperidin-4-yl)amino]-5,6-diethylpyridazine-4-carbonitrile

3-[(1-benzylpiperidin-4-yl)amino]-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 71853684) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-[(1-benzylpiperidin-4-yl)amino]-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(1-benzylpiperidin-4-yl)amino]-5,6-diethylpyridazine-4-carbonitrile
PubChem CID71853684
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name3-[(1-benzylpiperidin-4-yl)amino]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(NC2CCN(Cc3ccccc3)CC2)c(C#N)c1CC
InChIInChI=1S/C21H27N5/c1-3-18-19(14-22)21(25-24-20(18)4-2)23-17-10-12-26(13-11-17)15-16-8-6-5-7-9-16/h5-9,17H,3-4,10-13,15H2,1-2H3,(H,23,25)
InChIKeyUPXVJDIFUNSAMZ-UHFFFAOYSA-N
XLogP3.55
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylpiperidin-4-yl)amino]-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(1-benzylpiperidin-4-yl)amino]-5,6-diethylpyridazine-4-carbonitrile (CID 71853684) is 3-[(1-benzylpiperidin-4-yl)amino]-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(1-benzylpiperidin-4-yl)amino]-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(1-benzylpiperidin-4-yl)amino]-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(NC2CCN(Cc3ccccc3)CC2)c(C#N)c1CC.
What is the InChIKey of 3-[(1-benzylpiperidin-4-yl)amino]-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is UPXVJDIFUNSAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5/c1-3-18-19(14-22)21(25-24-20(18)4-2)23-17-10-12-26(13-11-17)15-16-8-6-5-7-9-16/h5-9,17H,3-4,10-13,15H2,1-2H3,(H,23,25).
What are the key properties of 3-[(1-benzylpiperidin-4-yl)amino]-5,6-diethylpyridazine-4-carbonitrile?
3-[(1-benzylpiperidin-4-yl)amino]-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 349.48 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylpiperidin-4-yl)amino]-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 71853684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).