N-[4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propanamide

C25H39BrN2O2 — CID 23029894

IUPACN-[4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(CCCN2CCC(Cc3cc(OC)ccc3Br)CC2)CC1
InChIInChI=1S/C25H39BrN2O2/c1-3-25(29)27-22-8-6-19(7-9-22)5-4-14-28-15-12-20(13-16-28)17-21-18-23(30-2)10-11-24(21)26/h10-11,18-20,22H,3-9,12-17H2,1-2H3,(H,27,29)
InChIKeyNKWLYBDDTDLKHN-UHFFFAOYSA-N
MW479.50 g/mol
LogP5.58
Rot. Bonds9

About N-[4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propanamide

N-[4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propanamide (PubChem CID 23029894) has the molecular formula C25H39BrN2O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is N-[4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propanamide
PubChem CID23029894
Molecular FormulaC25H39BrN2O2
Molecular Weight479.50 g/mol
Exact Mass478.22
IUPAC NameN-[4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(CCCN2CCC(Cc3cc(OC)ccc3Br)CC2)CC1
InChIInChI=1S/C25H39BrN2O2/c1-3-25(29)27-22-8-6-19(7-9-22)5-4-14-28-15-12-20(13-16-28)17-21-18-23(30-2)10-11-24(21)26/h10-11,18-20,22H,3-9,12-17H2,1-2H3,(H,27,29)
InChIKeyNKWLYBDDTDLKHN-UHFFFAOYSA-N
XLogP5.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propanamide?
The IUPAC name of N-[4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propanamide (CID 23029894) is N-[4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propanamide.
What is the SMILES notation for N-[4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propanamide?
The canonical SMILES for N-[4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propanamide is CCC(=O)NC1CCC(CCCN2CCC(Cc3cc(OC)ccc3Br)CC2)CC1.
What is the InChIKey of N-[4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propanamide?
The InChIKey is NKWLYBDDTDLKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39BrN2O2/c1-3-25(29)27-22-8-6-19(7-9-22)5-4-14-28-15-12-20(13-16-28)17-21-18-23(30-2)10-11-24(21)26/h10-11,18-20,22H,3-9,12-17H2,1-2H3,(H,27,29).
What are the key properties of N-[4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propanamide?
N-[4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propanamide has a molecular weight of 479.50 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propanamide is sourced from PubChem (CID 23029894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).