1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,5-diethylpiperazine

C16H23ClN2O2 — CID 64978599

IUPAC1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,5-diethylpiperazine
SMILESCCC1CN(Cc2cc(Cl)c3c(c2)OCO3)C(CC)CN1
InChIInChI=1S/C16H23ClN2O2/c1-3-12-9-19(13(4-2)7-18-12)8-11-5-14(17)16-15(6-11)20-10-21-16/h5-6,12-13,18H,3-4,7-10H2,1-2H3
InChIKeyMQDPKAFOHFIOBR-UHFFFAOYSA-N
MW310.83 g/mol
LogP3.03
Rot. Bonds4

About 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,5-diethylpiperazine

1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,5-diethylpiperazine (PubChem CID 64978599) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,5-diethylpiperazine.

Molecular Properties

Compound Name1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,5-diethylpiperazine
PubChem CID64978599
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Name1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,5-diethylpiperazine
SMILESCCC1CN(Cc2cc(Cl)c3c(c2)OCO3)C(CC)CN1
InChIInChI=1S/C16H23ClN2O2/c1-3-12-9-19(13(4-2)7-18-12)8-11-5-14(17)16-15(6-11)20-10-21-16/h5-6,12-13,18H,3-4,7-10H2,1-2H3
InChIKeyMQDPKAFOHFIOBR-UHFFFAOYSA-N
XLogP3.03
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,5-dichlorophenyl)methyl]-2,5-diethylpiperazine
CID 64977817
1-[(3,4-dichlorophenyl)methyl]-2,5-diethylpiperazine
CID 64842881
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine
CID 103576615
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-amine
CID 65250202
1-[(2-chloro-3-pyridinyl)methyl]-2,5-diethylpiperazine
CID 64979145
1-[(5-bromothiophen-3-yl)methyl]-2,5-diethylpiperazine
CID 64978692
[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788850
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde
CID 62656619
3-[(2,5-diethylpiperazin-1-yl)methyl]benzonitrile
CID 64977771
1-[(3-chlorophenyl)methyl]-2-ethyl-5-propylpiperazine
CID 64846770
2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 64868326
1-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine
CID 79556979

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,5-diethylpiperazine?
The IUPAC name of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,5-diethylpiperazine (CID 64978599) is 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,5-diethylpiperazine.
What is the SMILES notation for 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,5-diethylpiperazine?
The canonical SMILES for 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,5-diethylpiperazine is CCC1CN(Cc2cc(Cl)c3c(c2)OCO3)C(CC)CN1.
What is the InChIKey of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,5-diethylpiperazine?
The InChIKey is MQDPKAFOHFIOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-3-12-9-19(13(4-2)7-18-12)8-11-5-14(17)16-15(6-11)20-10-21-16/h5-6,12-13,18H,3-4,7-10H2,1-2H3.
What are the key properties of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,5-diethylpiperazine?
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,5-diethylpiperazine has a molecular weight of 310.83 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,5-diethylpiperazine is sourced from PubChem (CID 64978599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).