1-(9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine

C17H26N2O — CID 82248001

IUPAC1-(9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine
SMILESCC(C)c1cccc2c1OCCCC2N1CCNCC1
InChIInChI=1S/C17H26N2O/c1-13(2)14-5-3-6-15-16(7-4-12-20-17(14)15)19-10-8-18-9-11-19/h3,5-6,13,16,18H,4,7-12H2,1-2H3
InChIKeyIRMQAWQXZFZMBY-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.93
Rot. Bonds2

About 1-(9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine

1-(9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine (PubChem CID 82248001) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-(9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine.

Molecular Properties

Compound Name1-(9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine
PubChem CID82248001
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-(9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine
SMILESCC(C)c1cccc2c1OCCCC2N1CCNCC1
InChIInChI=1S/C17H26N2O/c1-13(2)14-5-3-6-15-16(7-4-12-20-17(14)15)19-10-8-18-9-11-19/h3,5-6,13,16,18H,4,7-12H2,1-2H3
InChIKeyIRMQAWQXZFZMBY-UHFFFAOYSA-N
XLogP2.93
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine
CID 82246990
1-[8-chloro-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]piperazine
CID 71242641
4-amino-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 75366060
N-cyclopropyl-8-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 43512490
(3R)-1-[(4S)-7,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-3-(2-propan-2-yloxyphenyl)piperazine
CID 168956205
1-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepane
CID 141010316
1-[(1S)-2,3-dihydro-1H-inden-1-yl]piperazine
CID 30634298
1-(2-propan-2-ylphenyl)piperazine
CID 3608822
3-piperazin-1-yl-1-(2-propan-2-ylphenyl)pyrrolidine-2,5-dione
CID 54773621
1-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine
CID 71242640
9-butan-2-yl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512504
3-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(1-piperazin-1-ylethyl)imidazolidin-2-one
CID 67660803

Frequently Asked Questions

What is the IUPAC name of 1-(9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine?
The IUPAC name of 1-(9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine (CID 82248001) is 1-(9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine.
What is the SMILES notation for 1-(9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine?
The canonical SMILES for 1-(9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine is CC(C)c1cccc2c1OCCCC2N1CCNCC1.
What is the InChIKey of 1-(9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine?
The InChIKey is IRMQAWQXZFZMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-13(2)14-5-3-6-15-16(7-4-12-20-17(14)15)19-10-8-18-9-11-19/h3,5-6,13,16,18H,4,7-12H2,1-2H3.
What are the key properties of 1-(9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine?
1-(9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine has a molecular weight of 274.41 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine is sourced from PubChem (CID 82248001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).