1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea

C22H26ClN3O — CID 1467219

IUPAC1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1C[C@H]2CCC[C@@H](C1)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O/c23-17-11-9-16(10-12-17)15-26-20-7-4-8-21(26)14-19(13-20)25-22(27)24-18-5-2-1-3-6-18/h1-3,5-6,9-12,19-21H,4,7-8,13-15H2,(H2,24,25,27)/t19?,20-,21+
InChIKeyFZZWAXQFDSERES-SEJPIABJSA-N
MW383.92 g/mol
LogP5.05
Rot. Bonds4

About 1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea

1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea (PubChem CID 1467219) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is 1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea
PubChem CID1467219
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC Name1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1C[C@H]2CCC[C@@H](C1)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O/c23-17-11-9-16(10-12-17)15-26-20-7-4-8-21(26)14-19(13-20)25-22(27)24-18-5-2-1-3-6-18/h1-3,5-6,9-12,19-21H,4,7-8,13-15H2,(H2,24,25,27)/t19?,20-,21+
InChIKeyFZZWAXQFDSERES-SEJPIABJSA-N
XLogP5.05
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.92
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 1460523
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methylphenyl)urea
CID 3217177
1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea
CID 1461622
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 70122183
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)urea
CID 43813857
1-[(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methoxyphenyl)urea
CID 98110150
1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3217267
1-phenyl-3-[(1S,5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461693
1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3217270
1-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 50903492
1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 43813919
N-[(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]pyrrolidine-1-carboxamide
CID 1461805

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea?
The IUPAC name of 1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea (CID 1467219) is 1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea?
The canonical SMILES for 1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea is O=C(Nc1ccccc1)NC1C[C@H]2CCC[C@@H](C1)N2Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea?
The InChIKey is FZZWAXQFDSERES-SEJPIABJSA-N. The full InChI is InChI=1S/C22H26ClN3O/c23-17-11-9-16(10-12-17)15-26-20-7-4-8-21(26)14-19(13-20)25-22(27)24-18-5-2-1-3-6-18/h1-3,5-6,9-12,19-21H,4,7-8,13-15H2,(H2,24,25,27)/t19?,20-,21+.
What are the key properties of 1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea?
1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea has a molecular weight of 383.92 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea is sourced from PubChem (CID 1467219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).