1-(2-piperazin-1-yl-1-pyridin-3-ylethyl)azepane

C17H28N4 — CID 82201767

IUPAC1-(2-piperazin-1-yl-1-pyridin-3-ylethyl)azepane
SMILESc1cncc(C(CN2CCNCC2)N2CCCCCC2)c1
InChIInChI=1S/C17H28N4/c1-2-4-11-21(10-3-1)17(16-6-5-7-19-14-16)15-20-12-8-18-9-13-20/h5-7,14,17-18H,1-4,8-13,15H2
InChIKeySKACXMZDGPEYOS-UHFFFAOYSA-N
MW288.44 g/mol
LogP1.90
Rot. Bonds4

About 1-(2-piperazin-1-yl-1-pyridin-3-ylethyl)azepane

1-(2-piperazin-1-yl-1-pyridin-3-ylethyl)azepane (PubChem CID 82201767) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-(2-piperazin-1-yl-1-pyridin-3-ylethyl)azepane.

Molecular Properties

Compound Name1-(2-piperazin-1-yl-1-pyridin-3-ylethyl)azepane
PubChem CID82201767
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name1-(2-piperazin-1-yl-1-pyridin-3-ylethyl)azepane
SMILESc1cncc(C(CN2CCNCC2)N2CCCCCC2)c1
InChIInChI=1S/C17H28N4/c1-2-4-11-21(10-3-1)17(16-6-5-7-19-14-16)15-20-12-8-18-9-13-20/h5-7,14,17-18H,1-4,8-13,15H2
InChIKeySKACXMZDGPEYOS-UHFFFAOYSA-N
XLogP1.90
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-piperazin-1-yl-2-pyridin-3-ylethyl)piperidin-4-ol
CID 83978977
1-[(1S)-1-pyridin-3-ylpropyl]piperazine
CID 92764058
1-[(2R)-2-pyridin-3-ylpropyl]piperazine
CID 67593511
(2S)-2-piperidin-1-yl-2-pyridin-3-ylethanamine
CID 30075732
2-pyridin-3-yl-2-pyrrolidin-1-ylethanethiol
CID 142393925
3-(2-chloro-1-pyrrolidin-1-ylethyl)pyridine
CID 82078027
1-[(1R)-2-cyclopropyl-1-pyridin-3-ylethyl]piperazine
CID 171287680
1-[(1S)-2-cyclopropyl-1-pyridin-3-ylethyl]piperazine;dihydrochloride
CID 171275053
1-[(1S)-1-pyridin-3-ylpentyl]piperazine
CID 171308841
(3S)-3-piperidin-1-yl-3-pyridin-3-ylpropanoic acid
CID 92864030
N,N-diethyl-2-piperazin-1-yl-1-pyridin-3-ylethanamine
CID 82201783
3-[(1S,2R)-2-pyridin-3-yl-1,2-dipyrrolidin-1-ylethyl]pyridine
CID 11163071

Frequently Asked Questions

What is the IUPAC name of 1-(2-piperazin-1-yl-1-pyridin-3-ylethyl)azepane?
The IUPAC name of 1-(2-piperazin-1-yl-1-pyridin-3-ylethyl)azepane (CID 82201767) is 1-(2-piperazin-1-yl-1-pyridin-3-ylethyl)azepane.
What is the SMILES notation for 1-(2-piperazin-1-yl-1-pyridin-3-ylethyl)azepane?
The canonical SMILES for 1-(2-piperazin-1-yl-1-pyridin-3-ylethyl)azepane is c1cncc(C(CN2CCNCC2)N2CCCCCC2)c1.
What is the InChIKey of 1-(2-piperazin-1-yl-1-pyridin-3-ylethyl)azepane?
The InChIKey is SKACXMZDGPEYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-2-4-11-21(10-3-1)17(16-6-5-7-19-14-16)15-20-12-8-18-9-13-20/h5-7,14,17-18H,1-4,8-13,15H2.
What are the key properties of 1-(2-piperazin-1-yl-1-pyridin-3-ylethyl)azepane?
1-(2-piperazin-1-yl-1-pyridin-3-ylethyl)azepane has a molecular weight of 288.44 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-piperazin-1-yl-1-pyridin-3-ylethyl)azepane is sourced from PubChem (CID 82201767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).