[4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea

C14H20N4O — CID 43745037

IUPAC[4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea
SMILESNC(=O)Nc1ccc(NC2CN3CCC2CC3)cc1
InChIInChI=1S/C14H20N4O/c15-14(19)17-12-3-1-11(2-4-12)16-13-9-18-7-5-10(13)6-8-18/h1-4,10,13,16H,5-9H2,(H3,15,17,19)
InChIKeyOKBPAKNJSSUEJM-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.68
Rot. Bonds3

About [4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea

[4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea (PubChem CID 43745037) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is [4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea.

Molecular Properties

Compound Name[4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea
PubChem CID43745037
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name[4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea
SMILESNC(=O)Nc1ccc(NC2CN3CCC2CC3)cc1
InChIInChI=1S/C14H20N4O/c15-14(19)17-12-3-1-11(2-4-12)16-13-9-18-7-5-10(13)6-8-18/h1-4,10,13,16H,5-9H2,(H3,15,17,19)
InChIKeyOKBPAKNJSSUEJM-UHFFFAOYSA-N
XLogP1.68
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 28975416
[4-(cyclopropylamino)phenyl]urea
CID 103439135
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43617024
N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43732240
N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121635
N-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121567
N-[4-(1-azabicyclo[3.2.1]octan-4-ylamino)phenyl]propanamide
CID 105364117
methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
CID 61307614
[4-(cyclopentylamino)phenyl]urea
CID 43744886
N-(4-phenoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 11254890
N-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43455310
3-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridazine-4-carboxylic acid
CID 80517876

Frequently Asked Questions

What is the IUPAC name of [4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea?
The IUPAC name of [4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea (CID 43745037) is [4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea.
What is the SMILES notation for [4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea?
The canonical SMILES for [4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea is NC(=O)Nc1ccc(NC2CN3CCC2CC3)cc1.
What is the InChIKey of [4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea?
The InChIKey is OKBPAKNJSSUEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c15-14(19)17-12-3-1-11(2-4-12)16-13-9-18-7-5-10(13)6-8-18/h1-4,10,13,16H,5-9H2,(H3,15,17,19).
What are the key properties of [4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea?
[4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea has a molecular weight of 260.34 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea is sourced from PubChem (CID 43745037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).