1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea

C15H21N3O — CID 130943422

IUPAC1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea
SMILESCNC(=O)NC1C2CC1CN(Cc1ccccc1)C2
InChIInChI=1S/C15H21N3O/c1-16-15(19)17-14-12-7-13(14)10-18(9-12)8-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3,(H2,16,17,19)
InChIKeyIYJXAFIBKYUOCZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.44
Rot. Bonds3

About 1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea

1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea (PubChem CID 130943422) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea.

Molecular Properties

Compound Name1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea
PubChem CID130943422
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea
SMILESCNC(=O)NC1C2CC1CN(Cc1ccccc1)C2
InChIInChI=1S/C15H21N3O/c1-16-15(19)17-14-12-7-13(14)10-18(9-12)8-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3,(H2,16,17,19)
InChIKeyIYJXAFIBKYUOCZ-UHFFFAOYSA-N
XLogP1.44
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylthiourea
CID 130874660
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 98105075
methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126573947
methyl (1R,5R)-3-benzyl-7-oxo-3-azabicyclo[3.2.1]octane-6-carboxylate
CID 164534860
3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride
CID 160557029
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(1R,5R,7S)-3-benzyl-N-methyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 10332919
3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride
CID 154704150
1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea
CID 102127410
N-[1-benzyl-4-(2,2-dimethylpropanoylamino)pyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 53431992
(1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98126066

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea?
The IUPAC name of 1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea (CID 130943422) is 1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea.
What is the SMILES notation for 1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea?
The canonical SMILES for 1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea is CNC(=O)NC1C2CC1CN(Cc1ccccc1)C2.
What is the InChIKey of 1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea?
The InChIKey is IYJXAFIBKYUOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-16-15(19)17-14-12-7-13(14)10-18(9-12)8-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3,(H2,16,17,19).
What are the key properties of 1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea?
1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea has a molecular weight of 259.35 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea is sourced from PubChem (CID 130943422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).