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

C20H31N3O — CID 7403457

IUPAC1-[(1R,5R)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
SMILESCCCCN1[C@@H]2CCC[C@@H]1CC(NC(=O)Nc1cccc(C)c1)C2
InChIInChI=1S/C20H31N3O/c1-3-4-11-23-18-9-6-10-19(23)14-17(13-18)22-20(24)21-16-8-5-7-15(2)12-16/h5,7-8,12,17-19H,3-4,6,9-11,13-14H2,1-2H3,(H2,21,22,24)/t18-,19-/m1/s1
InChIKeyDZOVUUTXQPFIKA-RTBURBONSA-N
MW329.49 g/mol
LogP4.30
Rot. Bonds5

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

1-[(1R,5R)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea (PubChem CID 7403457) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 1-[(1R,5R)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(1R,5R)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
PubChem CID7403457
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name1-[(1R,5R)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
SMILESCCCCN1[C@@H]2CCC[C@@H]1CC(NC(=O)Nc1cccc(C)c1)C2
InChIInChI=1S/C20H31N3O/c1-3-4-11-23-18-9-6-10-19(23)14-17(13-18)22-20(24)21-16-8-5-7-15(2)12-16/h5,7-8,12,17-19H,3-4,6,9-11,13-14H2,1-2H3,(H2,21,22,24)/t18-,19-/m1/s1
InChIKeyDZOVUUTXQPFIKA-RTBURBONSA-N
XLogP4.30
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 1460523
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
3-methyl-N-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461469
1-cyclopropyl-3-(3-methylphenyl)urea
CID 841579
1-(3-methylphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 3217885
1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3,5-dimethylphenyl)urea
CID 3217212
1-(3-fluorophenyl)-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461746
1-(3,5-dimethylphenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460926
1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460925
1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461728
1-(3-chlorophenyl)-3-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461552

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[(1R,5R)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea (CID 7403457) is 1-[(1R,5R)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[(1R,5R)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[(1R,5R)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea is CCCCN1[C@@H]2CCC[C@@H]1CC(NC(=O)Nc1cccc(C)c1)C2.
What is the InChIKey of 1-[(1R,5R)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is DZOVUUTXQPFIKA-RTBURBONSA-N. The full InChI is InChI=1S/C20H31N3O/c1-3-4-11-23-18-9-6-10-19(23)14-17(13-18)22-20(24)21-16-8-5-7-15(2)12-16/h5,7-8,12,17-19H,3-4,6,9-11,13-14H2,1-2H3,(H2,21,22,24)/t18-,19-/m1/s1.
What are the key properties of 1-[(1R,5R)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea?
1-[(1R,5R)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 329.49 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 7403457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).