1-[(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]piperazine

C16H23ClN2O2 — CID 117495717

IUPAC1-[(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]piperazine
SMILESCC1(C)COc2cc(CN3CCNCC3)cc(Cl)c2OC1
InChIInChI=1S/C16H23ClN2O2/c1-16(2)10-20-14-8-12(7-13(17)15(14)21-11-16)9-19-5-3-18-4-6-19/h7-8,18H,3-6,9-11H2,1-2H3
InChIKeyHVEGDSZYCOAGKU-UHFFFAOYSA-N
MW310.82 g/mol
LogP2.54
Rot. Bonds2

About 1-[(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]piperazine

1-[(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]piperazine (PubChem CID 117495717) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 1-[(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]piperazine
PubChem CID117495717
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name1-[(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]piperazine
SMILESCC1(C)COc2cc(CN3CCNCC3)cc(Cl)c2OC1
InChIInChI=1S/C16H23ClN2O2/c1-16(2)10-20-14-8-12(7-13(17)15(14)21-11-16)9-19-5-3-18-4-6-19/h7-8,18H,3-6,9-11H2,1-2H3
InChIKeyHVEGDSZYCOAGKU-UHFFFAOYSA-N
XLogP2.54
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine
CID 117456543
1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
1-[(3-chloro-5-ethyl-4-fluorophenyl)methyl]piperazine
CID 117395460
1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine
CID 117478248
1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 117454647
1-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-yl]ethanol
CID 103656892
1-[(3-chloro-5-methoxy-4-methylphenyl)methyl]piperazine
CID 117390262
3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)pyrrolidine
CID 117452507
1-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]imidazolidin-2-one
CID 56796821
1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 119922474
4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylmorpholine
CID 134055216
1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine
CID 117454652

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]piperazine?
The IUPAC name of 1-[(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]piperazine (CID 117495717) is 1-[(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]piperazine.
What is the SMILES notation for 1-[(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]piperazine?
The canonical SMILES for 1-[(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]piperazine is CC1(C)COc2cc(CN3CCNCC3)cc(Cl)c2OC1.
What is the InChIKey of 1-[(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]piperazine?
The InChIKey is HVEGDSZYCOAGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-16(2)10-20-14-8-12(7-13(17)15(14)21-11-16)9-19-5-3-18-4-6-19/h7-8,18H,3-6,9-11H2,1-2H3.
What are the key properties of 1-[(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]piperazine?
1-[(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]piperazine has a molecular weight of 310.82 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]piperazine is sourced from PubChem (CID 117495717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).