1-(4-chlorophenyl)-3-[(1S,5R)-9-propan-2-yl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea

C18H27ClN3O+ — CID 11902308

IUPAC1-(4-chlorophenyl)-3-[(1S,5R)-9-propan-2-yl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
SMILESCC(C)[NH+]1[C@@H]2CCC[C@H]1CC(NC(=O)Nc1ccc(Cl)cc1)C2
InChIInChI=1S/C18H26ClN3O/c1-12(2)22-16-4-3-5-17(22)11-15(10-16)21-18(23)20-14-8-6-13(19)7-9-14/h6-9,12,15-17H,3-5,10-11H2,1-2H3,(H2,20,21,23)/p+1/t15?,16-,17+
InChIKeyYRKFSSLTFSMBQS-ALOPSCKCSA-O
MW336.89 g/mol
LogP2.84
Rot. Bonds3

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

1-(4-chlorophenyl)-3-[(1S,5R)-9-propan-2-yl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 11902308) has the molecular formula C18H27ClN3O+ and a molecular weight of 336.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(1S,5R)-9-propan-2-yl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(1S,5R)-9-propan-2-yl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID11902308
Molecular FormulaC18H27ClN3O+
Molecular Weight336.89 g/mol
Exact Mass336.18
IUPAC Name1-(4-chlorophenyl)-3-[(1S,5R)-9-propan-2-yl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
SMILESCC(C)[NH+]1[C@@H]2CCC[C@H]1CC(NC(=O)Nc1ccc(Cl)cc1)C2
InChIInChI=1S/C18H26ClN3O/c1-12(2)22-16-4-3-5-17(22)11-15(10-16)21-18(23)20-14-8-6-13(19)7-9-14/h6-9,12,15-17H,3-5,10-11H2,1-2H3,(H2,20,21,23)/p+1/t15?,16-,17+
InChIKeyYRKFSSLTFSMBQS-ALOPSCKCSA-O
XLogP2.84
TPSA45.57 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamoylamino]cyclohexyl]urea
CID 11026212
1-(4-chlorophenyl)-3-(3-methylcyclohexyl)urea
CID 3710204
1-(4-chlorophenyl)-3-cyclododecylurea
CID 19165021
1-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
CID 7402927
1-(1-acetylpyrrolidin-3-yl)-3-(4-chlorophenyl)urea
CID 110874676
2-[(4-chlorophenyl)carbamoylamino]-N-cyclopentylpropanamide
CID 47075783
1-(4-chlorophenyl)-3-[(1R,2R)-2-hydroxycyclopentyl]urea
CID 40546318
1-(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)urea
CID 43813907
1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 1460667
1-(4-chlorophenyl)-3-piperidin-4-ylurea;hydrochloride
CID 53255615
methyl 4-[(4-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylate
CID 115616953
1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 7399714

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(1S,5R)-9-propan-2-yl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(1S,5R)-9-propan-2-yl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea (CID 11902308) is 1-(4-chlorophenyl)-3-[(1S,5R)-9-propan-2-yl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(1S,5R)-9-propan-2-yl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(1S,5R)-9-propan-2-yl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea is CC(C)[NH+]1[C@@H]2CCC[C@H]1CC(NC(=O)Nc1ccc(Cl)cc1)C2.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(1S,5R)-9-propan-2-yl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is YRKFSSLTFSMBQS-ALOPSCKCSA-O. The full InChI is InChI=1S/C18H26ClN3O/c1-12(2)22-16-4-3-5-17(22)11-15(10-16)21-18(23)20-14-8-6-13(19)7-9-14/h6-9,12,15-17H,3-5,10-11H2,1-2H3,(H2,20,21,23)/p+1/t15?,16-,17+.
What are the key properties of 1-(4-chlorophenyl)-3-[(1S,5R)-9-propan-2-yl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea?
1-(4-chlorophenyl)-3-[(1S,5R)-9-propan-2-yl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 336.89 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(1S,5R)-9-propan-2-yl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 11902308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).