2-[4-[2,3-dimethyl-4-[(1S)-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]phenoxy]butylamino]ethanol;4-(trifluoromethyl)benzaldehyde

C30H42F3N3O3 — CID 143169238

IUPAC2-[4-[2,3-dimethyl-4-[(1S)-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]phenoxy]butylamino]ethanol;4-(trifluoromethyl)benzaldehyde
SMILESCc1c(OCCCCNCCO)ccc([C@H](C)N2CC3CC2CN3C)c1C.O=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H37N3O2.C8H5F3O/c1-16-17(2)22(27-12-6-5-9-23-10-11-26)8-7-21(16)18(3)25-15-19-13-20(25)14-24(19)4;9-8(10,11)7-3-1-6(5-12)2-4-7/h7-8,18-20,23,26H,5-6,9-15H2,1-4H3;1-5H/t18-,19?,20?;/m0./s1
InChIKeySXEYCLJIEXXRCI-ZBMFEAOPSA-N
MW549.68 g/mol
LogP5.01
Rot. Bonds11

About 2-[4-[2,3-dimethyl-4-[(1S)-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]phenoxy]butylamino]ethanol;4-(trifluoromethyl)benzaldehyde

2-[4-[2,3-dimethyl-4-[(1S)-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]phenoxy]butylamino]ethanol;4-(trifluoromethyl)benzaldehyde (PubChem CID 143169238) has the molecular formula C30H42F3N3O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-[4-[2,3-dimethyl-4-[(1S)-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]phenoxy]butylamino]ethanol;4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-[4-[2,3-dimethyl-4-[(1S)-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]phenoxy]butylamino]ethanol;4-(trifluoromethyl)benzaldehyde
PubChem CID143169238
Molecular FormulaC30H42F3N3O3
Molecular Weight549.68 g/mol
Exact Mass549.32
IUPAC Name2-[4-[2,3-dimethyl-4-[(1S)-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]phenoxy]butylamino]ethanol;4-(trifluoromethyl)benzaldehyde
SMILESCc1c(OCCCCNCCO)ccc([C@H](C)N2CC3CC2CN3C)c1C.O=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H37N3O2.C8H5F3O/c1-16-17(2)22(27-12-6-5-9-23-10-11-26)8-7-21(16)18(3)25-15-19-13-20(25)14-24(19)4;9-8(10,11)7-3-1-6(5-12)2-4-7/h7-8,18-20,23,26H,5-6,9-15H2,1-4H3;1-5H/t18-,19?,20?;/m0./s1
InChIKeySXEYCLJIEXXRCI-ZBMFEAOPSA-N
XLogP5.01
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-dimethyl-4-[(1S)-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]phenoxy]butylamino]ethanol;4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-[4-[2,3-dimethyl-4-[(1S)-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]phenoxy]butylamino]ethanol;4-(trifluoromethyl)benzaldehyde (CID 143169238) is 2-[4-[2,3-dimethyl-4-[(1S)-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]phenoxy]butylamino]ethanol;4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-[4-[2,3-dimethyl-4-[(1S)-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]phenoxy]butylamino]ethanol;4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-[4-[2,3-dimethyl-4-[(1S)-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]phenoxy]butylamino]ethanol;4-(trifluoromethyl)benzaldehyde is Cc1c(OCCCCNCCO)ccc([C@H](C)N2CC3CC2CN3C)c1C.O=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[2,3-dimethyl-4-[(1S)-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]phenoxy]butylamino]ethanol;4-(trifluoromethyl)benzaldehyde?
The InChIKey is SXEYCLJIEXXRCI-ZBMFEAOPSA-N. The full InChI is InChI=1S/C22H37N3O2.C8H5F3O/c1-16-17(2)22(27-12-6-5-9-23-10-11-26)8-7-21(16)18(3)25-15-19-13-20(25)14-24(19)4;9-8(10,11)7-3-1-6(5-12)2-4-7/h7-8,18-20,23,26H,5-6,9-15H2,1-4H3;1-5H/t18-,19?,20?;/m0./s1.
What are the key properties of 2-[4-[2,3-dimethyl-4-[(1S)-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]phenoxy]butylamino]ethanol;4-(trifluoromethyl)benzaldehyde?
2-[4-[2,3-dimethyl-4-[(1S)-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]phenoxy]butylamino]ethanol;4-(trifluoromethyl)benzaldehyde has a molecular weight of 549.68 g/mol, XLogP of 5.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3-dimethyl-4-[(1S)-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]phenoxy]butylamino]ethanol;4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 143169238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).