1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea

C21H31N3O — CID 1460667

IUPAC1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)N3C2CC2)cc1
InChIInChI=1S/C21H31N3O/c1-14(2)15-6-8-16(9-7-15)22-21(25)23-17-12-19-4-3-5-20(13-17)24(19)18-10-11-18/h6-9,14,17-20H,3-5,10-13H2,1-2H3,(H2,22,23,25)/t17?,19-,20+
InChIKeyHVBBQVITUFTOMZ-CTXDPNEZSA-N
MW341.50 g/mol
LogP4.48
Rot. Bonds4

About 1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea

1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 1460667) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea
PubChem CID1460667
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)N3C2CC2)cc1
InChIInChI=1S/C21H31N3O/c1-14(2)15-6-8-16(9-7-15)22-21(25)23-17-12-19-4-3-5-20(13-17)24(19)18-10-11-18/h6-9,14,17-20H,3-5,10-13H2,1-2H3,(H2,22,23,25)/t17?,19-,20+
InChIKeyHVBBQVITUFTOMZ-CTXDPNEZSA-N
XLogP4.48
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea with MolForge

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Related Compounds

1-(8-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(4-propan-2-ylphenyl)urea
CID 5158438
1-(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)urea
CID 43813907
1-(4-cyanophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1466932
1-[(1R,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea
CID 1461544
1-(4-cyanophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1466933
1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea
CID 1461622
1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3,5-dimethylphenyl)urea
CID 3217212
1-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 50903492
1-(4-methylphenyl)-3-[(1S,5S)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 50903525
1-phenyl-3-[(1S,5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461693
1-(3-chlorophenyl)-3-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461552
1-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methoxyphenyl)urea
CID 1460691

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea (CID 1460667) is 1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)N3C2CC2)cc1.
What is the InChIKey of 1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is HVBBQVITUFTOMZ-CTXDPNEZSA-N. The full InChI is InChI=1S/C21H31N3O/c1-14(2)15-6-8-16(9-7-15)22-21(25)23-17-12-19-4-3-5-20(13-17)24(19)18-10-11-18/h6-9,14,17-20H,3-5,10-13H2,1-2H3,(H2,22,23,25)/t17?,19-,20+.
What are the key properties of 1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea?
1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 341.50 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 1460667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).