1-(2-adamantyl)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]urea

C20H32N2O — CID 112831635

IUPAC1-(2-adamantyl)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]urea
SMILESCC(NC(=O)NC1C2CC3CC(C2)CC1C3)C1CC2CCC1C2
InChIInChI=1S/C20H32N2O/c1-11(18-10-12-2-3-15(18)5-12)21-20(23)22-19-16-6-13-4-14(8-16)9-17(19)7-13/h11-19H,2-10H2,1H3,(H2,21,22,23)
InChIKeyVXMGZVLJJGZTHZ-UHFFFAOYSA-N
MW316.49 g/mol
LogP3.93
Rot. Bonds3

About 1-(2-adamantyl)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]urea

1-(2-adamantyl)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]urea (PubChem CID 112831635) has the molecular formula C20H32N2O and a molecular weight of 316.49 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-adamantyl)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]urea
PubChem CID112831635
Molecular FormulaC20H32N2O
Molecular Weight316.49 g/mol
Exact Mass316.25
IUPAC Name1-(2-adamantyl)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]urea
SMILESCC(NC(=O)NC1C2CC3CC(C2)CC1C3)C1CC2CCC1C2
InChIInChI=1S/C20H32N2O/c1-11(18-10-12-2-3-15(18)5-12)21-20(23)22-19-16-6-13-4-14(8-16)9-17(19)7-13/h11-19H,2-10H2,1H3,(H2,21,22,23)
InChIKeyVXMGZVLJJGZTHZ-UHFFFAOYSA-N
XLogP3.93
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]urea
CID 98054797
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137773
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137772
1-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]cyclohexane-1,4-dicarboxamide
CID 98390836
(2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104965754
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]propanoic acid
CID 16784459
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2,3,3-tetrafluorobutanediamide
CID 98271573
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2,3,3-tetrafluorobutanediamide
CID 98337286
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbutanamide
CID 98233114
1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylurea
CID 98258446

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]urea?
The IUPAC name of 1-(2-adamantyl)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]urea (CID 112831635) is 1-(2-adamantyl)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]urea.
What is the SMILES notation for 1-(2-adamantyl)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]urea?
The canonical SMILES for 1-(2-adamantyl)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]urea is CC(NC(=O)NC1C2CC3CC(C2)CC1C3)C1CC2CCC1C2.
What is the InChIKey of 1-(2-adamantyl)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]urea?
The InChIKey is VXMGZVLJJGZTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O/c1-11(18-10-12-2-3-15(18)5-12)21-20(23)22-19-16-6-13-4-14(8-16)9-17(19)7-13/h11-19H,2-10H2,1H3,(H2,21,22,23).
What are the key properties of 1-(2-adamantyl)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]urea?
1-(2-adamantyl)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]urea has a molecular weight of 316.49 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]urea is sourced from PubChem (CID 112831635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).