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

C23H29N3O — CID 1460523

IUPAC1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccccc2)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)/t21-,22-/m0/s1
InChIKeyXHPYBPZCNXXYJY-VXKWHMMOSA-N
MW363.51 g/mol
LogP4.70
Rot. Bonds4

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

1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea (PubChem CID 1460523) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
PubChem CID1460523
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccccc2)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)/t21-,22-/m0/s1
InChIKeyXHPYBPZCNXXYJY-VXKWHMMOSA-N
XLogP4.70
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methylphenyl)urea
CID 3217177
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea
CID 3217240
1-[(1R,5R)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 7403457
1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea
CID 1467219
1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 50937938
1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
CID 1461819
1-[(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methoxyphenyl)urea
CID 98110150
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)urea
CID 98109906
3-methyl-N-[(1S,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1467036
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 70122183
1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460925
1-(3,5-dimethylphenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460926

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea (CID 1460523) is 1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccccc2)c1.
What is the InChIKey of 1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is XHPYBPZCNXXYJY-VXKWHMMOSA-N. 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)/t21-,22-/m0/s1.
What are the key properties of 1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea?
1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 363.51 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 1460523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).