1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea

C24H32N3O+ — CID 7402582

IUPAC1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)NC2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)cc1
InChIInChI=1S/C24H31N3O/c1-17(2)19-8-10-20(11-9-19)25-24(28)26-21-14-22-12-13-23(15-21)27(22)16-18-6-4-3-5-7-18/h3-11,17,21-23H,12-16H2,1-2H3,(H2,25,26,28)/p+1/t21?,22-,23+
InChIKeyVNTTWFCIBRCOIR-NOTZXAQLSA-O
MW378.54 g/mol
LogP3.71
Rot. Bonds5

About 1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea

1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 7402582) has the molecular formula C24H32N3O+ and a molecular weight of 378.54 g/mol. Its IUPAC name is 1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea
PubChem CID7402582
Molecular FormulaC24H32N3O+
Molecular Weight378.54 g/mol
Exact Mass378.25
IUPAC Name1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)NC2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)cc1
InChIInChI=1S/C24H31N3O/c1-17(2)19-8-10-20(11-9-19)25-24(28)26-21-14-22-12-13-23(15-21)27(22)16-18-6-4-3-5-7-18/h3-11,17,21-23H,12-16H2,1-2H3,(H2,25,26,28)/p+1/t21?,22-,23+
InChIKeyVNTTWFCIBRCOIR-NOTZXAQLSA-O
XLogP3.71
TPSA45.57 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea
CID 7402606
1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea
CID 50937937
1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 50937938
1-(1-benzylpiperidin-4-yl)-3-(4-propan-2-ylphenyl)urea
CID 3730510
1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
CID 11902223
1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea
CID 50937969
N-[(1S,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 11902322
1-(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)urea
CID 43813907
1-(8-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(4-propan-2-ylphenyl)urea
CID 5158438
1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 1460667
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea (CID 7402582) is 1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)NC2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)cc1.
What is the InChIKey of 1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is VNTTWFCIBRCOIR-NOTZXAQLSA-O. The full InChI is InChI=1S/C24H31N3O/c1-17(2)19-8-10-20(11-9-19)25-24(28)26-21-14-22-12-13-23(15-21)27(22)16-18-6-4-3-5-7-18/h3-11,17,21-23H,12-16H2,1-2H3,(H2,25,26,28)/p+1/t21?,22-,23+.
What are the key properties of 1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea?
1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 378.54 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 7402582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).