1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylpiperidin-4-amine;ethane

C22H35BrN2O — CID 170638526

IUPAC1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylpiperidin-4-amine;ethane
SMILESCC.CNC1CCN(Cc2ccccc2)CC1COC1CC=C(Br)CC1
InChIInChI=1S/C20H29BrN2O.C2H6/c1-22-20-11-12-23(13-16-5-3-2-4-6-16)14-17(20)15-24-19-9-7-18(21)8-10-19;1-2/h2-7,17,19-20,22H,8-15H2,1H3;1-2H3
InChIKeySYWOQJXOHDMJQC-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.97
Rot. Bonds6

About 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylpiperidin-4-amine;ethane

1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylpiperidin-4-amine;ethane (PubChem CID 170638526) has the molecular formula C22H35BrN2O and a molecular weight of 423.44 g/mol. Its IUPAC name is 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylpiperidin-4-amine;ethane.

Molecular Properties

Compound Name1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylpiperidin-4-amine;ethane
PubChem CID170638526
Molecular FormulaC22H35BrN2O
Molecular Weight423.44 g/mol
Exact Mass422.19
IUPAC Name1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylpiperidin-4-amine;ethane
SMILESCC.CNC1CCN(Cc2ccccc2)CC1COC1CC=C(Br)CC1
InChIInChI=1S/C20H29BrN2O.C2H6/c1-22-20-11-12-23(13-16-5-3-2-4-6-16)14-17(20)15-24-19-9-7-18(21)8-10-19;1-2/h2-7,17,19-20,22H,8-15H2,1H3;1-2H3
InChIKeySYWOQJXOHDMJQC-UHFFFAOYSA-N
XLogP4.97
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylpiperidin-4-amine;ethane?
The IUPAC name of 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylpiperidin-4-amine;ethane (CID 170638526) is 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylpiperidin-4-amine;ethane.
What is the SMILES notation for 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylpiperidin-4-amine;ethane?
The canonical SMILES for 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylpiperidin-4-amine;ethane is CC.CNC1CCN(Cc2ccccc2)CC1COC1CC=C(Br)CC1.
What is the InChIKey of 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylpiperidin-4-amine;ethane?
The InChIKey is SYWOQJXOHDMJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O.C2H6/c1-22-20-11-12-23(13-16-5-3-2-4-6-16)14-17(20)15-24-19-9-7-18(21)8-10-19;1-2/h2-7,17,19-20,22H,8-15H2,1H3;1-2H3.
What are the key properties of 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylpiperidin-4-amine;ethane?
1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylpiperidin-4-amine;ethane has a molecular weight of 423.44 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylpiperidin-4-amine;ethane is sourced from PubChem (CID 170638526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).