1-[(2,2-dimethyloxan-4-yl)methyl]-4-pyridin-3-ylpiperazine

C17H27N3O — CID 77080780

IUPAC1-[(2,2-dimethyloxan-4-yl)methyl]-4-pyridin-3-ylpiperazine
SMILESCC1(C)CC(CN2CCN(c3cccnc3)CC2)CCO1
InChIInChI=1S/C17H27N3O/c1-17(2)12-15(5-11-21-17)14-19-7-9-20(10-8-19)16-4-3-6-18-13-16/h3-4,6,13,15H,5,7-12,14H2,1-2H3
InChIKeyPXXZBNKFYMPLBP-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.41
Rot. Bonds3

About 1-[(2,2-dimethyloxan-4-yl)methyl]-4-pyridin-3-ylpiperazine

1-[(2,2-dimethyloxan-4-yl)methyl]-4-pyridin-3-ylpiperazine (PubChem CID 77080780) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[(2,2-dimethyloxan-4-yl)methyl]-4-pyridin-3-ylpiperazine.

Molecular Properties

Compound Name1-[(2,2-dimethyloxan-4-yl)methyl]-4-pyridin-3-ylpiperazine
PubChem CID77080780
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-[(2,2-dimethyloxan-4-yl)methyl]-4-pyridin-3-ylpiperazine
SMILESCC1(C)CC(CN2CCN(c3cccnc3)CC2)CCO1
InChIInChI=1S/C17H27N3O/c1-17(2)12-15(5-11-21-17)14-19-7-9-20(10-8-19)16-4-3-6-18-13-16/h3-4,6,13,15H,5,7-12,14H2,1-2H3
InChIKeyPXXZBNKFYMPLBP-UHFFFAOYSA-N
XLogP2.41
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 45236973
1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 95707891
(6R)-4-(cyclopropylmethyl)-8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373124
1-ethyl-4-pyridin-3-yl-1,4-diazepane
CID 22478498
3-(oxolan-3-ylmethyl)-11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 134077551
[4-[[(4S)-2,2-dimethyloxan-4-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 95718703
N-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 42291823
ethane;1-methyl-4-pyridin-3-ylpiperazine
CID 144911309
1'-[(2,2-dimethyloxan-4-yl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 70736582
1-[(3-phenyloxolan-3-yl)methyl]-4-pyridin-3-ylpiperazine
CID 77089532
N-[[5-[(2,2-dimethyloxan-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrazin-2-amine
CID 118776475
(4-pyridin-3-ylpiperazin-1-yl)phosphane
CID 21025744

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethyloxan-4-yl)methyl]-4-pyridin-3-ylpiperazine?
The IUPAC name of 1-[(2,2-dimethyloxan-4-yl)methyl]-4-pyridin-3-ylpiperazine (CID 77080780) is 1-[(2,2-dimethyloxan-4-yl)methyl]-4-pyridin-3-ylpiperazine.
What is the SMILES notation for 1-[(2,2-dimethyloxan-4-yl)methyl]-4-pyridin-3-ylpiperazine?
The canonical SMILES for 1-[(2,2-dimethyloxan-4-yl)methyl]-4-pyridin-3-ylpiperazine is CC1(C)CC(CN2CCN(c3cccnc3)CC2)CCO1.
What is the InChIKey of 1-[(2,2-dimethyloxan-4-yl)methyl]-4-pyridin-3-ylpiperazine?
The InChIKey is PXXZBNKFYMPLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-17(2)12-15(5-11-21-17)14-19-7-9-20(10-8-19)16-4-3-6-18-13-16/h3-4,6,13,15H,5,7-12,14H2,1-2H3.
What are the key properties of 1-[(2,2-dimethyloxan-4-yl)methyl]-4-pyridin-3-ylpiperazine?
1-[(2,2-dimethyloxan-4-yl)methyl]-4-pyridin-3-ylpiperazine has a molecular weight of 289.42 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyloxan-4-yl)methyl]-4-pyridin-3-ylpiperazine is sourced from PubChem (CID 77080780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).