4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine

C26H43BrN2O — CID 23028954

IUPAC4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine
SMILESCCN(CC)C1CCC(CCCN2CCC(Cc3cc(OC)ccc3Br)CC2)CC1
InChIInChI=1S/C26H43BrN2O/c1-4-29(5-2)24-10-8-21(9-11-24)7-6-16-28-17-14-22(15-18-28)19-23-20-25(30-3)12-13-26(23)27/h12-13,20-22,24H,4-11,14-19H2,1-3H3
InChIKeyPLOAPGJIBREGLB-UHFFFAOYSA-N
MW479.55 g/mol
LogP6.39
Rot. Bonds10

About 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine

4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine (PubChem CID 23028954) has the molecular formula C26H43BrN2O and a molecular weight of 479.55 g/mol. Its IUPAC name is 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine
PubChem CID23028954
Molecular FormulaC26H43BrN2O
Molecular Weight479.55 g/mol
Exact Mass478.26
IUPAC Name4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine
SMILESCCN(CC)C1CCC(CCCN2CCC(Cc3cc(OC)ccc3Br)CC2)CC1
InChIInChI=1S/C26H43BrN2O/c1-4-29(5-2)24-10-8-21(9-11-24)7-6-16-28-17-14-22(15-18-28)19-23-20-25(30-3)12-13-26(23)27/h12-13,20-22,24H,4-11,14-19H2,1-3H3
InChIKeyPLOAPGJIBREGLB-UHFFFAOYSA-N
XLogP6.39
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine with MolForge

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Related Compounds

4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N-ethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine
CID 23029926
4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-diethylcyclohexan-1-amine
CID 23029221
3-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]-N,N-diethylpropan-1-amine
CID 23029326
N-[4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propanamide
CID 23029894
4-[(2-bromo-5-methoxyphenyl)methyl]-1-[3-[4-(sulfamoylamino)cyclohexyl]propyl]piperidine
CID 23029213
2-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanol
CID 23029899
4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine
CID 23029159
4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide
CID 23030147
1-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one
CID 23029599
3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 23029660
N-[4-[3-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]-N-ethyl-2-hydroxyacetamide
CID 23029052
N-[4-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]cyclohexyl]-N-(2-methoxyethyl)acetamide
CID 23029208

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine?
The IUPAC name of 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine (CID 23028954) is 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine.
What is the SMILES notation for 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine?
The canonical SMILES for 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine is CCN(CC)C1CCC(CCCN2CCC(Cc3cc(OC)ccc3Br)CC2)CC1.
What is the InChIKey of 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine?
The InChIKey is PLOAPGJIBREGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43BrN2O/c1-4-29(5-2)24-10-8-21(9-11-24)7-6-16-28-17-14-22(15-18-28)19-23-20-25(30-3)12-13-26(23)27/h12-13,20-22,24H,4-11,14-19H2,1-3H3.
What are the key properties of 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine?
4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine has a molecular weight of 479.55 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine is sourced from PubChem (CID 23028954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).