1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea

C23H30N3O2+ — CID 50937937

IUPAC1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC2C[C@H]3CCC[C@H](C2)[NH+]3Cc2ccccc2)cc1
InChIInChI=1S/C23H29N3O2/c1-28-22-12-10-18(11-13-22)24-23(27)25-19-14-20-8-5-9-21(15-19)26(20)16-17-6-3-2-4-7-17/h2-4,6-7,10-13,19-21H,5,8-9,14-16H2,1H3,(H2,24,25,27)/p+1/t20-,21-/m1/s1
InChIKeyRSOYDOJRPXGYNE-NHCUHLMSSA-O
MW380.51 g/mol
LogP2.99
Rot. Bonds5

About 1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea

1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea (PubChem CID 50937937) has the molecular formula C23H30N3O2+ and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea
PubChem CID50937937
Molecular FormulaC23H30N3O2+
Molecular Weight380.51 g/mol
Exact Mass380.23
IUPAC Name1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC2C[C@H]3CCC[C@H](C2)[NH+]3Cc2ccccc2)cc1
InChIInChI=1S/C23H29N3O2/c1-28-22-12-10-18(11-13-22)24-23(27)25-19-14-20-8-5-9-21(15-19)26(20)16-17-6-3-2-4-7-17/h2-4,6-7,10-13,19-21H,5,8-9,14-16H2,1H3,(H2,24,25,27)/p+1/t20-,21-/m1/s1
InChIKeyRSOYDOJRPXGYNE-NHCUHLMSSA-O
XLogP2.99
TPSA54.80 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea with MolForge

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Related Compounds

1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 50937938
1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 7402582
1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea
CID 50937969
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea
CID 7402606
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-methoxyphenyl)thiourea
CID 7389556
N-[(1S,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 11902322
3-[(4-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63043293
3-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-1,1-diethylurea
CID 50937696
1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
CID 11901094
1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea
CID 7389804
1-[(1R,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea
CID 1461544
1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
CID 11902223

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea (CID 50937937) is 1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NC2C[C@H]3CCC[C@H](C2)[NH+]3Cc2ccccc2)cc1.
What is the InChIKey of 1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is RSOYDOJRPXGYNE-NHCUHLMSSA-O. The full InChI is InChI=1S/C23H29N3O2/c1-28-22-12-10-18(11-13-22)24-23(27)25-19-14-20-8-5-9-21(15-19)26(20)16-17-6-3-2-4-7-17/h2-4,6-7,10-13,19-21H,5,8-9,14-16H2,1H3,(H2,24,25,27)/p+1/t20-,21-/m1/s1.
What are the key properties of 1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea?
1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 380.51 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 50937937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).