1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea

C19H27N3O2 — CID 1461728

IUPAC1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESC=CCN1[C@@H]2CCC[C@@H]1CC(NC(=O)Nc1cccc(OC)c1)C2
InChIInChI=1S/C19H27N3O2/c1-3-10-22-16-7-5-8-17(22)12-15(11-16)21-19(23)20-14-6-4-9-18(13-14)24-2/h3-4,6,9,13,15-17H,1,5,7-8,10-12H2,2H3,(H2,20,21,23)/t16-,17-/m1/s1
InChIKeyLHQZXYFMZFZJKX-IAGOWNOFSA-N
MW329.44 g/mol
LogP3.39
Rot. Bonds5

About 1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea

1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 1461728) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID1461728
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESC=CCN1[C@@H]2CCC[C@@H]1CC(NC(=O)Nc1cccc(OC)c1)C2
InChIInChI=1S/C19H27N3O2/c1-3-10-22-16-7-5-8-17(22)12-15(11-16)21-19(23)20-14-6-4-9-18(13-14)24-2/h3-4,6,9,13,15-17H,1,5,7-8,10-12H2,2H3,(H2,20,21,23)/t16-,17-/m1/s1
InChIKeyLHQZXYFMZFZJKX-IAGOWNOFSA-N
XLogP3.39
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluorophenyl)-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461746
1-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methoxyphenyl)urea
CID 1460691
1-(3-methoxyphenyl)-3-[3-[(3-methoxyphenyl)carbamoylamino]cyclohexyl]urea
CID 10295162
1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea
CID 98109689
(1R,5R)-3-acetamido-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110447
1-(3-methoxyphenyl)-3-pyrrolidin-3-ylurea
CID 61310941
(1R,5R)-3-(cyclopropanecarbonylamino)-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110448
(1S,5S)-3-benzamido-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 7403544
1-cyclohexyl-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 98110146
4-[(3-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190108
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methylphenyl)urea
CID 3217177
1-[(1R,5R)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 7403457

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea (CID 1461728) is 1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea is C=CCN1[C@@H]2CCC[C@@H]1CC(NC(=O)Nc1cccc(OC)c1)C2.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is LHQZXYFMZFZJKX-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-3-10-22-16-7-5-8-17(22)12-15(11-16)21-19(23)20-14-6-4-9-18(13-14)24-2/h3-4,6,9,13,15-17H,1,5,7-8,10-12H2,2H3,(H2,20,21,23)/t16-,17-/m1/s1.
What are the key properties of 1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 329.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 1461728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).