4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-N-ethylcyclohexan-1-amine

C23H37BrN2O — CID 23029030

IUPAC4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-N-ethylcyclohexan-1-amine
SMILESCCNC1CCC(CCN2CCC(Cc3cc(OC)ccc3Br)CC2)CC1
InChIInChI=1S/C23H37BrN2O/c1-3-25-21-6-4-18(5-7-21)10-13-26-14-11-19(12-15-26)16-20-17-22(27-2)8-9-23(20)24/h8-9,17-19,21,25H,3-7,10-16H2,1-2H3
InChIKeyWALGSHKJUHZNIS-UHFFFAOYSA-N
MW437.47 g/mol
LogP5.27
Rot. Bonds8

About 4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-N-ethylcyclohexan-1-amine

4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-N-ethylcyclohexan-1-amine (PubChem CID 23029030) has the molecular formula C23H37BrN2O and a molecular weight of 437.47 g/mol. Its IUPAC name is 4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-N-ethylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-N-ethylcyclohexan-1-amine
PubChem CID23029030
Molecular FormulaC23H37BrN2O
Molecular Weight437.47 g/mol
Exact Mass436.21
IUPAC Name4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-N-ethylcyclohexan-1-amine
SMILESCCNC1CCC(CCN2CCC(Cc3cc(OC)ccc3Br)CC2)CC1
InChIInChI=1S/C23H37BrN2O/c1-3-25-21-6-4-18(5-7-21)10-13-26-14-11-19(12-15-26)16-20-17-22(27-2)8-9-23(20)24/h8-9,17-19,21,25H,3-7,10-16H2,1-2H3
InChIKeyWALGSHKJUHZNIS-UHFFFAOYSA-N
XLogP5.27
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-N-ethylcyclohexan-1-amine?
The IUPAC name of 4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-N-ethylcyclohexan-1-amine (CID 23029030) is 4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-N-ethylcyclohexan-1-amine.
What is the SMILES notation for 4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-N-ethylcyclohexan-1-amine?
The canonical SMILES for 4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-N-ethylcyclohexan-1-amine is CCNC1CCC(CCN2CCC(Cc3cc(OC)ccc3Br)CC2)CC1.
What is the InChIKey of 4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-N-ethylcyclohexan-1-amine?
The InChIKey is WALGSHKJUHZNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BrN2O/c1-3-25-21-6-4-18(5-7-21)10-13-26-14-11-19(12-15-26)16-20-17-22(27-2)8-9-23(20)24/h8-9,17-19,21,25H,3-7,10-16H2,1-2H3.
What are the key properties of 4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-N-ethylcyclohexan-1-amine?
4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-N-ethylcyclohexan-1-amine has a molecular weight of 437.47 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-N-ethylcyclohexan-1-amine is sourced from PubChem (CID 23029030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).