1-(3-chlorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea

C18H25ClN3O+ — CID 11902311

IUPAC1-(3-chlorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
SMILESC=CC[NH+]1[C@@H]2CCC[C@H]1CC(NC(=O)Nc1cccc(Cl)c1)C2
InChIInChI=1S/C18H24ClN3O/c1-2-9-22-16-7-4-8-17(22)12-15(11-16)21-18(23)20-14-6-3-5-13(19)10-14/h2-3,5-6,10,15-17H,1,4,7-9,11-12H2,(H2,20,21,23)/p+1/t15?,16-,17+
InChIKeyXFRZKYPUAPAXKU-ALOPSCKCSA-O
MW334.87 g/mol
LogP2.62
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea

1-(3-chlorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 11902311) has the molecular formula C18H25ClN3O+ and a molecular weight of 334.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID11902311
Molecular FormulaC18H25ClN3O+
Molecular Weight334.87 g/mol
Exact Mass334.17
IUPAC Name1-(3-chlorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
SMILESC=CC[NH+]1[C@@H]2CCC[C@H]1CC(NC(=O)Nc1cccc(Cl)c1)C2
InChIInChI=1S/C18H24ClN3O/c1-2-9-22-16-7-4-8-17(22)12-15(11-16)21-18(23)20-14-6-3-5-13(19)10-14/h2-3,5-6,10,15-17H,1,4,7-9,11-12H2,(H2,20,21,23)/p+1/t15?,16-,17+
InChIKeyXFRZKYPUAPAXKU-ALOPSCKCSA-O
XLogP2.62
TPSA45.57 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-chlorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methylphenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 7403273
1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 7399714
1-(2-fluorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 11902309
1-(3-chlorophenyl)-3-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461552
1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
CID 50937858
1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 50937938
1-(3-chlorophenyl)-3-[4-(methylamino)cyclohexyl]urea
CID 79110382
1-(3-chlorophenyl)-3-(2-hydroxycyclohexyl)urea
CID 3449806
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
2-[(3-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 64818167
1-(3-fluorophenyl)-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461746

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea (CID 11902311) is 1-(3-chlorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea is C=CC[NH+]1[C@@H]2CCC[C@H]1CC(NC(=O)Nc1cccc(Cl)c1)C2.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is XFRZKYPUAPAXKU-ALOPSCKCSA-O. The full InChI is InChI=1S/C18H24ClN3O/c1-2-9-22-16-7-4-8-17(22)12-15(11-16)21-18(23)20-14-6-3-5-13(19)10-14/h2-3,5-6,10,15-17H,1,4,7-9,11-12H2,(H2,20,21,23)/p+1/t15?,16-,17+.
What are the key properties of 1-(3-chlorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea?
1-(3-chlorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 334.87 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 11902311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).