1-azabicyclo[2.2.2]octan-3-yl N-[(3,4-dichlorophenyl)methyl]-N-phenylcarbamate

C21H22Cl2N2O2 — CID 10179406

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[(3,4-dichlorophenyl)methyl]-N-phenylcarbamate
SMILESO=C(OC1CN2CCC1CC2)N(Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C21H22Cl2N2O2/c22-18-7-6-15(12-19(18)23)13-25(17-4-2-1-3-5-17)21(26)27-20-14-24-10-8-16(20)9-11-24/h1-7,12,16,20H,8-11,13-14H2
InChIKeySJYYNVPHTPBMFX-UHFFFAOYSA-N
MW405.33 g/mol
LogP5.23
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-yl N-[(3,4-dichlorophenyl)methyl]-N-phenylcarbamate

1-azabicyclo[2.2.2]octan-3-yl N-[(3,4-dichlorophenyl)methyl]-N-phenylcarbamate (PubChem CID 10179406) has the molecular formula C21H22Cl2N2O2 and a molecular weight of 405.33 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[(3,4-dichlorophenyl)methyl]-N-phenylcarbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-[(3,4-dichlorophenyl)methyl]-N-phenylcarbamate
PubChem CID10179406
Molecular FormulaC21H22Cl2N2O2
Molecular Weight405.33 g/mol
Exact Mass404.11
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[(3,4-dichlorophenyl)methyl]-N-phenylcarbamate
SMILESO=C(OC1CN2CCC1CC2)N(Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C21H22Cl2N2O2/c22-18-7-6-15(12-19(18)23)13-25(17-4-2-1-3-5-17)21(26)27-20-14-24-10-8-16(20)9-11-24/h1-7,12,16,20H,8-11,13-14H2
InChIKeySJYYNVPHTPBMFX-UHFFFAOYSA-N
XLogP5.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.33
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[(3,4-dichlorophenyl)methyl]-N-phenylcarbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[(3,4-dichlorophenyl)methyl]-N-phenylcarbamate (CID 10179406) is 1-azabicyclo[2.2.2]octan-3-yl N-[(3,4-dichlorophenyl)methyl]-N-phenylcarbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[(3,4-dichlorophenyl)methyl]-N-phenylcarbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[(3,4-dichlorophenyl)methyl]-N-phenylcarbamate is O=C(OC1CN2CCC1CC2)N(Cc1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[(3,4-dichlorophenyl)methyl]-N-phenylcarbamate?
The InChIKey is SJYYNVPHTPBMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O2/c22-18-7-6-15(12-19(18)23)13-25(17-4-2-1-3-5-17)21(26)27-20-14-24-10-8-16(20)9-11-24/h1-7,12,16,20H,8-11,13-14H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[(3,4-dichlorophenyl)methyl]-N-phenylcarbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[(3,4-dichlorophenyl)methyl]-N-phenylcarbamate has a molecular weight of 405.33 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-[(3,4-dichlorophenyl)methyl]-N-phenylcarbamate is sourced from PubChem (CID 10179406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).