1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine

C25H34N2O4 — CID 12686484

IUPAC1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1cc2c(cc1OC)C(CCN1CCN(c3ccccc3OC)CC1)OCCC2
InChIInChI=1S/C25H34N2O4/c1-28-23-9-5-4-8-21(23)27-14-12-26(13-15-27)11-10-22-20-18-25(30-3)24(29-2)17-19(20)7-6-16-31-22/h4-5,8-9,17-18,22H,6-7,10-16H2,1-3H3
InChIKeyBWDQPBYAJZQXEG-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.93
Rot. Bonds7

About 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine

1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 12686484) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine
PubChem CID12686484
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1cc2c(cc1OC)C(CCN1CCN(c3ccccc3OC)CC1)OCCC2
InChIInChI=1S/C25H34N2O4/c1-28-23-9-5-4-8-21(23)27-14-12-26(13-15-27)11-10-22-20-18-25(30-3)24(29-2)17-19(20)7-6-16-31-22/h4-5,8-9,17-18,22H,6-7,10-16H2,1-3H3
InChIKeyBWDQPBYAJZQXEG-UHFFFAOYSA-N
XLogP3.93
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine with MolForge

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Related Compounds

1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine
CID 12686482
1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine
CID 12686486
1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine
CID 134844665
bis(1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-pyridin-2-ylpiperazine);hydrate;dihydrochloride
CID 70488030
1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine
CID 20522674
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexan-1-amine
CID 68812752
1-[2-[6,7-dimethoxy-4,4-bis(methylsulfonyl)-1,3-dihydroisochromen-1-yl]ethyl]-4-(2-methylphenyl)piperazine
CID 88504136
5,6-dimethoxy-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydroinden-1-one
CID 70905609
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol;dihydrochloride
CID 71671571
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 177381139
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride
CID 23288867

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine (CID 12686484) is 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine is COc1cc2c(cc1OC)C(CCN1CCN(c3ccccc3OC)CC1)OCCC2.
What is the InChIKey of 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is BWDQPBYAJZQXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-28-23-9-5-4-8-21(23)27-14-12-26(13-15-27)11-10-22-20-18-25(30-3)24(29-2)17-19(20)7-6-16-31-22/h4-5,8-9,17-18,22H,6-7,10-16H2,1-3H3.
What are the key properties of 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine?
1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 426.56 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 12686484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).