1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,5-dichlorophenyl)-1-methylurea

C15H19Cl2N3O — CID 61233157

IUPAC1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,5-dichlorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1cc(Cl)ccc1Cl)C1CC2CCC(C1)N2
InChIInChI=1S/C15H19Cl2N3O/c1-20(12-7-10-3-4-11(8-12)18-10)15(21)19-14-6-9(16)2-5-13(14)17/h2,5-6,10-12,18H,3-4,7-8H2,1H3,(H,19,21)
InChIKeyBCCSKEYZVIISBO-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.74
Rot. Bonds2

About 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,5-dichlorophenyl)-1-methylurea

1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,5-dichlorophenyl)-1-methylurea (PubChem CID 61233157) has the molecular formula C15H19Cl2N3O and a molecular weight of 328.24 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,5-dichlorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,5-dichlorophenyl)-1-methylurea
PubChem CID61233157
Molecular FormulaC15H19Cl2N3O
Molecular Weight328.24 g/mol
Exact Mass327.09
IUPAC Name1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,5-dichlorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1cc(Cl)ccc1Cl)C1CC2CCC(C1)N2
InChIInChI=1S/C15H19Cl2N3O/c1-20(12-7-10-3-4-11(8-12)18-10)15(21)19-14-6-9(16)2-5-13(14)17/h2,5-6,10-12,18H,3-4,7-8H2,1H3,(H,19,21)
InChIKeyBCCSKEYZVIISBO-UHFFFAOYSA-N
XLogP3.74
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(3-chloro-4-methylphenyl)-1-methylurea
CID 61231067
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-chloro-N-methylbenzamide
CID 61232970
3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108989449
1-cyclohexyl-3-(2,4-dichlorophenyl)-1-methylurea
CID 4200063
3-(2-chloro-5-methylphenyl)-1-methyl-1-(thian-4-yl)urea
CID 118776991
3-(2,5-dichlorophenyl)-1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1-methylurea
CID 99798806
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-chloro-N,3-dimethylbenzamide
CID 115760408
2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-N-(4-chlorophenyl)acetamide
CID 61231081
1-(4-aminocyclohexyl)-3-(2,5-dichlorophenyl)-1-ethylurea
CID 79113332
N-(2,5-dichlorophenyl)-3-[methyl(pyrrolidin-3-yl)amino]propanamide
CID 63297992
3-(2,5-dichlorophenyl)-1-ethyl-1-piperidin-3-ylurea
CID 63636758
1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)-1-ethylurea
CID 61231908

Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,5-dichlorophenyl)-1-methylurea?
The IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,5-dichlorophenyl)-1-methylurea (CID 61233157) is 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,5-dichlorophenyl)-1-methylurea.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,5-dichlorophenyl)-1-methylurea?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,5-dichlorophenyl)-1-methylurea is CN(C(=O)Nc1cc(Cl)ccc1Cl)C1CC2CCC(C1)N2.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,5-dichlorophenyl)-1-methylurea?
The InChIKey is BCCSKEYZVIISBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N3O/c1-20(12-7-10-3-4-11(8-12)18-10)15(21)19-14-6-9(16)2-5-13(14)17/h2,5-6,10-12,18H,3-4,7-8H2,1H3,(H,19,21).
What are the key properties of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,5-dichlorophenyl)-1-methylurea?
1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,5-dichlorophenyl)-1-methylurea has a molecular weight of 328.24 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,5-dichlorophenyl)-1-methylurea is sourced from PubChem (CID 61233157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).