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

C23H30N3O+ — CID 50937938

IUPAC1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2C[C@H]3CCC[C@H](C2)[NH+]3Cc2ccccc2)c1
InChIInChI=1S/C23H29N3O/c1-17-7-5-10-19(13-17)24-23(27)25-20-14-21-11-6-12-22(15-20)26(21)16-18-8-3-2-4-9-18/h2-5,7-10,13,20-22H,6,11-12,14-16H2,1H3,(H2,24,25,27)/p+1/t21-,22-/m1/s1
InChIKeyXHPYBPZCNXXYJY-FGZHOGPDSA-O
MW364.51 g/mol
LogP3.29
Rot. Bonds4

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

1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea (PubChem CID 50937938) has the molecular formula C23H30N3O+ and a molecular weight of 364.51 g/mol. Its IUPAC name is 1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
PubChem CID50937938
Molecular FormulaC23H30N3O+
Molecular Weight364.51 g/mol
Exact Mass364.24
IUPAC Name1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2C[C@H]3CCC[C@H](C2)[NH+]3Cc2ccccc2)c1
InChIInChI=1S/C23H29N3O/c1-17-7-5-10-19(13-17)24-23(27)25-20-14-21-11-6-12-22(15-20)26(21)16-18-8-3-2-4-9-18/h2-5,7-10,13,20-22H,6,11-12,14-16H2,1H3,(H2,24,25,27)/p+1/t21-,22-/m1/s1
InChIKeyXHPYBPZCNXXYJY-FGZHOGPDSA-O
XLogP3.29
TPSA45.57 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 7399849
1-[(1R,5R)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 50937989
1-(3-methylphenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 7403273
1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea
CID 7389804
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
1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea
CID 50937969
1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
CID 11901094
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea
CID 7402606
1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 7402582
1-(3,5-dimethylphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 7399816
1-cyclopropyl-3-(3-methylphenyl)urea
CID 841579

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea (CID 50937938) is 1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2C[C@H]3CCC[C@H](C2)[NH+]3Cc2ccccc2)c1.
What is the InChIKey of 1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is XHPYBPZCNXXYJY-FGZHOGPDSA-O. The full InChI is InChI=1S/C23H29N3O/c1-17-7-5-10-19(13-17)24-23(27)25-20-14-21-11-6-12-22(15-20)26(21)16-18-8-3-2-4-9-18/h2-5,7-10,13,20-22H,6,11-12,14-16H2,1H3,(H2,24,25,27)/p+1/t21-,22-/m1/s1.
What are the key properties of 1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea?
1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 364.51 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 1 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-(3-methylphenyl)urea is sourced from PubChem (CID 50937938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).