1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea

C21H31N3O — CID 1461622

IUPAC1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1C[C@H]2CCC[C@H](C1)N2C1CCCCC1
InChIInChI=1S/C21H31N3O/c25-21(22-16-8-3-1-4-9-16)23-17-14-19-12-7-13-20(15-17)24(19)18-10-5-2-6-11-18/h1,3-4,8-9,17-20H,2,5-7,10-15H2,(H2,22,23,25)/t19-,20-/m1/s1
InChIKeyXIAFPZIVHUAQLJ-WOJBJXKFSA-N
MW341.50 g/mol
LogP4.53
Rot. Bonds3

About 1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea

1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea (PubChem CID 1461622) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea
PubChem CID1461622
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1C[C@H]2CCC[C@H](C1)N2C1CCCCC1
InChIInChI=1S/C21H31N3O/c25-21(22-16-8-3-1-4-9-16)23-17-14-19-12-7-13-20(15-17)24(19)18-10-5-2-6-11-18/h1,3-4,8-9,17-20H,2,5-7,10-15H2,(H2,22,23,25)/t19-,20-/m1/s1
InChIKeyXIAFPZIVHUAQLJ-WOJBJXKFSA-N
XLogP4.53
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-3-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461552
1-[(1R,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea
CID 1461544
1-phenyl-3-[(1S,5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461693
1-(8-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(4-propan-2-ylphenyl)urea
CID 5158438
1-(4-cyanophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1466932
1-(4-cyanophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1466933
1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 1460667
1-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methoxyphenyl)urea
CID 1460691
1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3,5-dimethylphenyl)urea
CID 3217212
1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea
CID 1467219
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methylphenyl)urea
CID 3217177
1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 1460523

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea?
The IUPAC name of 1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea (CID 1461622) is 1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea?
The canonical SMILES for 1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea is O=C(Nc1ccccc1)NC1C[C@H]2CCC[C@H](C1)N2C1CCCCC1.
What is the InChIKey of 1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea?
The InChIKey is XIAFPZIVHUAQLJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H31N3O/c25-21(22-16-8-3-1-4-9-16)23-17-14-19-12-7-13-20(15-17)24(19)18-10-5-2-6-11-18/h1,3-4,8-9,17-20H,2,5-7,10-15H2,(H2,22,23,25)/t19-,20-/m1/s1.
What are the key properties of 1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea?
1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea has a molecular weight of 341.50 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea is sourced from PubChem (CID 1461622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).