2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile

C25H33N5O — CID 126539205

IUPAC2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile
SMILESCC1(C)CC(CNc2ncccc2C#N)(N2CCN(Cc3ccccc3)CC2)CCO1
InChIInChI=1S/C25H33N5O/c1-24(2)19-25(10-16-31-24,20-28-23-22(17-26)9-6-11-27-23)30-14-12-29(13-15-30)18-21-7-4-3-5-8-21/h3-9,11H,10,12-16,18-20H2,1-2H3,(H,27,28)
InChIKeyJNZDQIDSJWPWHJ-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.51
Rot. Bonds6

About 2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile

2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile (PubChem CID 126539205) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile
PubChem CID126539205
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile
SMILESCC1(C)CC(CNc2ncccc2C#N)(N2CCN(Cc3ccccc3)CC2)CCO1
InChIInChI=1S/C25H33N5O/c1-24(2)19-25(10-16-31-24,20-28-23-22(17-26)9-6-11-27-23)30-14-12-29(13-15-30)18-21-7-4-3-5-8-21/h3-9,11H,10,12-16,18-20H2,1-2H3,(H,27,28)
InChIKeyJNZDQIDSJWPWHJ-UHFFFAOYSA-N
XLogP3.51
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile with MolForge

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Related Compounds

N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-cyano-2-pyridinyl)propanamide
CID 126538882
2-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 126539757
N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-ethyloxiran-2-yl)-3-fluoropyridin-2-amine
CID 126538885
2-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyridine-3-carbonitrile
CID 16567838
[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 158980740
[1-(4-benzylpiperazin-1-yl)cyclopropyl]methanol
CID 126508832
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 126539387
9-(4-benzylpiperazin-1-yl)-6-oxaspiro[4.5]decane-9-carbonitrile
CID 126539336
2-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile
CID 167856093
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-6-(trifluoromethyl)pyridin-2-amine
CID 126539749
2-(2-phenylmethoxyethylamino)pyridine-3-carbonitrile
CID 154733870
2-(1-benzyl-4-methylpiperidin-4-yl)acetonitrile;ethane
CID 145395092

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile?
The IUPAC name of 2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile (CID 126539205) is 2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile is CC1(C)CC(CNc2ncccc2C#N)(N2CCN(Cc3ccccc3)CC2)CCO1.
What is the InChIKey of 2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile?
The InChIKey is JNZDQIDSJWPWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-24(2)19-25(10-16-31-24,20-28-23-22(17-26)9-6-11-27-23)30-14-12-29(13-15-30)18-21-7-4-3-5-8-21/h3-9,11H,10,12-16,18-20H2,1-2H3,(H,27,28).
What are the key properties of 2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile?
2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile has a molecular weight of 419.57 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 126539205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).