1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

C18H28N2O2 — CID 72854815

IUPAC1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
SMILESCOCCN1CCN(CC2CCOc3ccccc3C2)CC1
InChIInChI=1S/C18H28N2O2/c1-21-13-11-19-7-9-20(10-8-19)15-16-6-12-22-18-5-3-2-4-17(18)14-16/h2-5,16H,6-15H2,1H3
InChIKeyNRYYFZFFTMEQRU-UHFFFAOYSA-N
MW304.43 g/mol
LogP1.89
Rot. Bonds5

About 1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine (PubChem CID 72854815) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
PubChem CID72854815
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
SMILESCOCCN1CCN(CC2CCOc3ccccc3C2)CC1
InChIInChI=1S/C18H28N2O2/c1-21-13-11-19-7-9-20(10-8-19)15-16-6-12-22-18-5-3-2-4-17(18)14-16/h2-5,16H,6-15H2,1H3
InChIKeyNRYYFZFFTMEQRU-UHFFFAOYSA-N
XLogP1.89
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
CID 72905849
1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine
CID 97269079
1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
CID 97281274
3-[4-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]propanamide
CID 97273648
4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine
CID 97284836
4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine
CID 72897669
1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
CID 72938207
1-pyrrolidin-1-yl-2-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
CID 97280722
1-[1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine
CID 97276178
1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine
CID 97276179
8-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 97278271
methyl 5-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 97275095

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine?
The IUPAC name of 1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine (CID 72854815) is 1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine.
What is the SMILES notation for 1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine?
The canonical SMILES for 1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine is COCCN1CCN(CC2CCOc3ccccc3C2)CC1.
What is the InChIKey of 1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine?
The InChIKey is NRYYFZFFTMEQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-21-13-11-19-7-9-20(10-8-19)15-16-6-12-22-18-5-3-2-4-17(18)14-16/h2-5,16H,6-15H2,1H3.
What are the key properties of 1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine?
1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine has a molecular weight of 304.43 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine is sourced from PubChem (CID 72854815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).