1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

C20H29N3O — CID 2890260

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NC2CN3CCC2CC3)c1
InChIInChI=1S/C20H29N3O/c1-14(2)16-6-5-7-17(12-16)20(3,4)22-19(24)21-18-13-23-10-8-15(18)9-11-23/h5-7,12,15,18H,1,8-11,13H2,2-4H3,(H2,21,22,24)
InChIKeyONZMAEXKDOLEOZ-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.35
Rot. Bonds4

About 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (PubChem CID 2890260) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
PubChem CID2890260
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NC2CN3CCC2CC3)c1
InChIInChI=1S/C20H29N3O/c1-14(2)16-6-5-7-17(12-16)20(3,4)22-19(24)21-18-13-23-10-8-15(18)9-11-23/h5-7,12,15,18H,1,8-11,13H2,2-4H3,(H2,21,22,24)
InChIKeyONZMAEXKDOLEOZ-UHFFFAOYSA-N
XLogP3.35
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (CID 2890260) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is C=C(C)c1cccc(C(C)(C)NC(=O)NC2CN3CCC2CC3)c1.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The InChIKey is ONZMAEXKDOLEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O/c1-14(2)16-6-5-7-17(12-16)20(3,4)22-19(24)21-18-13-23-10-8-15(18)9-11-23/h5-7,12,15,18H,1,8-11,13H2,2-4H3,(H2,21,22,24).
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea has a molecular weight of 327.47 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is sourced from PubChem (CID 2890260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).