2-chloro-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzonitrile

C16H20ClN3O — CID 133335940

IUPAC2-chloro-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CC3CCOC3)CC2)cc1Cl
InChIInChI=1S/C16H20ClN3O/c17-16-9-15(2-1-14(16)10-18)20-6-4-19(5-7-20)11-13-3-8-21-12-13/h1-2,9,13H,3-8,11-12H2
InChIKeyYMIGZQBYNNLGJZ-UHFFFAOYSA-N
MW305.81 g/mol
LogP2.37
Rot. Bonds3

About 2-chloro-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzonitrile

2-chloro-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzonitrile (PubChem CID 133335940) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-chloro-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzonitrile
PubChem CID133335940
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name2-chloro-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CC3CCOC3)CC2)cc1Cl
InChIInChI=1S/C16H20ClN3O/c17-16-9-15(2-1-14(16)10-18)20-6-4-19(5-7-20)11-13-3-8-21-12-13/h1-2,9,13H,3-8,11-12H2
InChIKeyYMIGZQBYNNLGJZ-UHFFFAOYSA-N
XLogP2.37
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
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4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline
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1-(2,6-dimethyl-4-pyridinyl)-4-[[(3S)-oxolan-3-yl]methyl]piperazine
CID 99932126
2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile
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6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinazoline
CID 126894285
2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
CID 112698427
5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyridin-2-amine
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2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62945565
2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;1-(oxolan-3-ylmethyl)-3-propan-2-ylpyrrolidine
CID 143480666
2-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzonitrile
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CID 62945030

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzonitrile (CID 133335940) is 2-chloro-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(CC3CCOC3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzonitrile?
The InChIKey is YMIGZQBYNNLGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c17-16-9-15(2-1-14(16)10-18)20-6-4-19(5-7-20)11-13-3-8-21-12-13/h1-2,9,13H,3-8,11-12H2.
What are the key properties of 2-chloro-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzonitrile?
2-chloro-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzonitrile has a molecular weight of 305.81 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133335940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).