1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylsulfanylpiperidin-4-amine

C20H29BrN2OS — CID 170638491

IUPAC1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylsulfanylpiperidin-4-amine
SMILESCSNC1CCN(Cc2ccccc2)CC1COC1CC=C(Br)CC1
InChIInChI=1S/C20H29BrN2OS/c1-25-22-20-11-12-23(13-16-5-3-2-4-6-16)14-17(20)15-24-19-9-7-18(21)8-10-19/h2-7,17,19-20,22H,8-15H2,1H3
InChIKeyMTEWHFYFRJCDKE-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.59
Rot. Bonds7

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

1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylsulfanylpiperidin-4-amine (PubChem CID 170638491) has the molecular formula C20H29BrN2OS and a molecular weight of 425.44 g/mol. Its IUPAC name is 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylsulfanylpiperidin-4-amine.

Molecular Properties

Compound Name1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylsulfanylpiperidin-4-amine
PubChem CID170638491
Molecular FormulaC20H29BrN2OS
Molecular Weight425.44 g/mol
Exact Mass424.12
IUPAC Name1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylsulfanylpiperidin-4-amine
SMILESCSNC1CCN(Cc2ccccc2)CC1COC1CC=C(Br)CC1
InChIInChI=1S/C20H29BrN2OS/c1-25-22-20-11-12-23(13-16-5-3-2-4-6-16)14-17(20)15-24-19-9-7-18(21)8-10-19/h2-7,17,19-20,22H,8-15H2,1H3
InChIKeyMTEWHFYFRJCDKE-UHFFFAOYSA-N
XLogP4.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylsulfanylpiperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylsulfanylpiperidin-4-amine?
The IUPAC name of 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylsulfanylpiperidin-4-amine (CID 170638491) is 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylsulfanylpiperidin-4-amine.
What is the SMILES notation for 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylsulfanylpiperidin-4-amine?
The canonical SMILES for 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylsulfanylpiperidin-4-amine is CSNC1CCN(Cc2ccccc2)CC1COC1CC=C(Br)CC1.
What is the InChIKey of 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylsulfanylpiperidin-4-amine?
The InChIKey is MTEWHFYFRJCDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2OS/c1-25-22-20-11-12-23(13-16-5-3-2-4-6-16)14-17(20)15-24-19-9-7-18(21)8-10-19/h2-7,17,19-20,22H,8-15H2,1H3.
What are the key properties of 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylsulfanylpiperidin-4-amine?
1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylsulfanylpiperidin-4-amine has a molecular weight of 425.44 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]-N-methylsulfanylpiperidin-4-amine is sourced from PubChem (CID 170638491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).