1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea

C14H18ClN3O — CID 20787787

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea
SMILESO=C(Nc1cccc(Cl)c1)NC1CN2CCC1CC2
InChIInChI=1S/C14H18ClN3O/c15-11-2-1-3-12(8-11)16-14(19)17-13-9-18-6-4-10(13)5-7-18/h1-3,8,10,13H,4-7,9H2,(H2,16,17,19)
InChIKeyGFDHZFCMCQHDNB-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.56
Rot. Bonds2

About 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea (PubChem CID 20787787) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea
PubChem CID20787787
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea
SMILESO=C(Nc1cccc(Cl)c1)NC1CN2CCC1CC2
InChIInChI=1S/C14H18ClN3O/c15-11-2-1-3-12(8-11)16-14(19)17-13-9-18-6-4-10(13)5-7-18/h1-3,8,10,13H,4-7,9H2,(H2,16,17,19)
InChIKeyGFDHZFCMCQHDNB-UHFFFAOYSA-N
XLogP2.56
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-3-(2-hydroxycyclohexyl)urea
CID 3449806
2-[(3-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 64818167
1-(3-chlorophenyl)-3-(2,3-dimethylcyclohexyl)urea
CID 4064098
1-(3-chlorophenyl)-3-[4-(methylamino)cyclohexyl]urea
CID 79110382
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,4-dichlorobenzamide
CID 3523885
N-(3-chlorophenyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105363660
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-chlorophenyl)sulfonylbenzamide
CID 11976725
1-(2-carbamothioylcyclopentyl)-3-(3-chlorophenyl)urea
CID 55152530
1-(3-chlorophenyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]urea
CID 97077156
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide
CID 107988022
1-(3-chlorophenyl)-3-[(1S,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea
CID 175170753
1-(3-chlorophenyl)-3-[(1R,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]urea
CID 134359666

Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea (CID 20787787) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea is O=C(Nc1cccc(Cl)c1)NC1CN2CCC1CC2.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea?
The InChIKey is GFDHZFCMCQHDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c15-11-2-1-3-12(8-11)16-14(19)17-13-9-18-6-4-10(13)5-7-18/h1-3,8,10,13H,4-7,9H2,(H2,16,17,19).
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea?
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea has a molecular weight of 279.77 g/mol, XLogP of 2.56, 2 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-(3-chlorophenyl)urea is sourced from PubChem (CID 20787787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).