3-(3-methoxy-4-propan-2-ylphenyl)-6-propyl-3,6-diazabicyclo[3.1.1]heptane

C18H28N2O — CID 178165028

IUPAC3-(3-methoxy-4-propan-2-ylphenyl)-6-propyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCCCN1C2CC1CN(c1ccc(C(C)C)c(OC)c1)C2
InChIInChI=1S/C18H28N2O/c1-5-8-20-15-9-16(20)12-19(11-15)14-6-7-17(13(2)3)18(10-14)21-4/h6-7,10,13,15-16H,5,8-9,11-12H2,1-4H3
InChIKeyKRKYLVVMPNQFHK-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.49
Rot. Bonds5

About 3-(3-methoxy-4-propan-2-ylphenyl)-6-propyl-3,6-diazabicyclo[3.1.1]heptane

3-(3-methoxy-4-propan-2-ylphenyl)-6-propyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 178165028) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 3-(3-methoxy-4-propan-2-ylphenyl)-6-propyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-(3-methoxy-4-propan-2-ylphenyl)-6-propyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID178165028
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name3-(3-methoxy-4-propan-2-ylphenyl)-6-propyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCCCN1C2CC1CN(c1ccc(C(C)C)c(OC)c1)C2
InChIInChI=1S/C18H28N2O/c1-5-8-20-15-9-16(20)12-19(11-15)14-6-7-17(13(2)3)18(10-14)21-4/h6-7,10,13,15-16H,5,8-9,11-12H2,1-4H3
InChIKeyKRKYLVVMPNQFHK-UHFFFAOYSA-N
XLogP3.49
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxy-4-propan-2-ylphenyl)-4-propylpiperazine
CID 176934846
3-pentan-2-yl-6-propyl-3,6-diazabicyclo[3.1.1]heptane
CID 138601296
4-ethoxy-2-methoxy-1-propan-2-ylbenzene
CID 176811601
1-(3-methoxy-4-propan-2-ylphenyl)pyrrolidin-2-one
CID 146634256
4-(3-methoxy-4-propan-2-ylphenyl)-1-(3-methylbutyl)piperidine
CID 176934813
4-butyl-1-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperidine;ethane
CID 176935007
2-(3-ethyl-4-propan-2-ylphenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 170570139
1-butyl-4-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperazine;ethane
CID 176934535
3-(4-tert-butylphenyl)-6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 176615744
1-(3-methoxy-4-propan-2-ylphenyl)-2-methylpropan-2-amine
CID 117317079
4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline
CID 103530677
3-methoxy-10-methyl-7-[(1S,5R)-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl]phenothiazine
CID 170982091

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-propan-2-ylphenyl)-6-propyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-(3-methoxy-4-propan-2-ylphenyl)-6-propyl-3,6-diazabicyclo[3.1.1]heptane (CID 178165028) is 3-(3-methoxy-4-propan-2-ylphenyl)-6-propyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-(3-methoxy-4-propan-2-ylphenyl)-6-propyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-(3-methoxy-4-propan-2-ylphenyl)-6-propyl-3,6-diazabicyclo[3.1.1]heptane is CCCN1C2CC1CN(c1ccc(C(C)C)c(OC)c1)C2.
What is the InChIKey of 3-(3-methoxy-4-propan-2-ylphenyl)-6-propyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is KRKYLVVMPNQFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-5-8-20-15-9-16(20)12-19(11-15)14-6-7-17(13(2)3)18(10-14)21-4/h6-7,10,13,15-16H,5,8-9,11-12H2,1-4H3.
What are the key properties of 3-(3-methoxy-4-propan-2-ylphenyl)-6-propyl-3,6-diazabicyclo[3.1.1]heptane?
3-(3-methoxy-4-propan-2-ylphenyl)-6-propyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 288.44 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-propan-2-ylphenyl)-6-propyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 178165028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).