1-[10-[3-(3,4-dichlorophenyl)butyl]-3,10-diazabicyclo[4.3.1]decan-3-yl]propan-1-one

C21H30Cl2N2O — CID 44625279

IUPAC1-[10-[3-(3,4-dichlorophenyl)butyl]-3,10-diazabicyclo[4.3.1]decan-3-yl]propan-1-one
SMILESCCC(=O)N1CCC2CCCC(C1)N2CCC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H30Cl2N2O/c1-3-21(26)24-11-10-17-5-4-6-18(14-24)25(17)12-9-15(2)16-7-8-19(22)20(23)13-16/h7-8,13,15,17-18H,3-6,9-12,14H2,1-2H3
InChIKeyMVYMTHGDMKUFHC-UHFFFAOYSA-N
MW397.39 g/mol
LogP5.35
Rot. Bonds5

About 1-[10-[3-(3,4-dichlorophenyl)butyl]-3,10-diazabicyclo[4.3.1]decan-3-yl]propan-1-one

1-[10-[3-(3,4-dichlorophenyl)butyl]-3,10-diazabicyclo[4.3.1]decan-3-yl]propan-1-one (PubChem CID 44625279) has the molecular formula C21H30Cl2N2O and a molecular weight of 397.39 g/mol. Its IUPAC name is 1-[10-[3-(3,4-dichlorophenyl)butyl]-3,10-diazabicyclo[4.3.1]decan-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[10-[3-(3,4-dichlorophenyl)butyl]-3,10-diazabicyclo[4.3.1]decan-3-yl]propan-1-one
PubChem CID44625279
Molecular FormulaC21H30Cl2N2O
Molecular Weight397.39 g/mol
Exact Mass396.17
IUPAC Name1-[10-[3-(3,4-dichlorophenyl)butyl]-3,10-diazabicyclo[4.3.1]decan-3-yl]propan-1-one
SMILESCCC(=O)N1CCC2CCCC(C1)N2CCC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H30Cl2N2O/c1-3-21(26)24-11-10-17-5-4-6-18(14-24)25(17)12-9-15(2)16-7-8-19(22)20(23)13-16/h7-8,13,15,17-18H,3-6,9-12,14H2,1-2H3
InChIKeyMVYMTHGDMKUFHC-UHFFFAOYSA-N
XLogP5.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.39
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[10-[3-(3,4-dichlorophenyl)butyl]-3,10-diazabicyclo[4.3.1]decan-3-yl]propan-1-one?
The IUPAC name of 1-[10-[3-(3,4-dichlorophenyl)butyl]-3,10-diazabicyclo[4.3.1]decan-3-yl]propan-1-one (CID 44625279) is 1-[10-[3-(3,4-dichlorophenyl)butyl]-3,10-diazabicyclo[4.3.1]decan-3-yl]propan-1-one.
What is the SMILES notation for 1-[10-[3-(3,4-dichlorophenyl)butyl]-3,10-diazabicyclo[4.3.1]decan-3-yl]propan-1-one?
The canonical SMILES for 1-[10-[3-(3,4-dichlorophenyl)butyl]-3,10-diazabicyclo[4.3.1]decan-3-yl]propan-1-one is CCC(=O)N1CCC2CCCC(C1)N2CCC(C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[10-[3-(3,4-dichlorophenyl)butyl]-3,10-diazabicyclo[4.3.1]decan-3-yl]propan-1-one?
The InChIKey is MVYMTHGDMKUFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl2N2O/c1-3-21(26)24-11-10-17-5-4-6-18(14-24)25(17)12-9-15(2)16-7-8-19(22)20(23)13-16/h7-8,13,15,17-18H,3-6,9-12,14H2,1-2H3.
What are the key properties of 1-[10-[3-(3,4-dichlorophenyl)butyl]-3,10-diazabicyclo[4.3.1]decan-3-yl]propan-1-one?
1-[10-[3-(3,4-dichlorophenyl)butyl]-3,10-diazabicyclo[4.3.1]decan-3-yl]propan-1-one has a molecular weight of 397.39 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[3-(3,4-dichlorophenyl)butyl]-3,10-diazabicyclo[4.3.1]decan-3-yl]propan-1-one is sourced from PubChem (CID 44625279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).