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

C18H31N3O — CID 98110146

IUPAC1-cyclohexyl-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESC=CCN1[C@H]2CCC[C@H]1CC(NC(=O)NC1CCCCC1)C2
InChIInChI=1S/C18H31N3O/c1-2-11-21-16-9-6-10-17(21)13-15(12-16)20-18(22)19-14-7-4-3-5-8-14/h2,14-17H,1,3-13H2,(H2,19,20,22)/t16-,17-/m0/s1
InChIKeyYQDIISZSEKGREV-IRXDYDNUSA-N
MW305.47 g/mol
LogP3.19
Rot. Bonds4

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

1-cyclohexyl-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 98110146) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID98110146
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name1-cyclohexyl-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESC=CCN1[C@H]2CCC[C@H]1CC(NC(=O)NC1CCCCC1)C2
InChIInChI=1S/C18H31N3O/c1-2-11-21-16-9-6-10-17(21)13-15(12-16)20-18(22)19-14-7-4-3-5-8-14/h2,14-17H,1,3-13H2,(H2,19,20,22)/t16-,17-/m0/s1
InChIKeyYQDIISZSEKGREV-IRXDYDNUSA-N
XLogP3.19
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclobutyl-3-cyclohexylurea
CID 17217147
1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461728
N-ethyl-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62712214
prop-2-enyl N-cyclohexylcarbamate
CID 11126927
1-cyclohexyl-3-[(1S,5S)-8-(cyclohexylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 98111296
1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-3-cyclohexylurea
CID 25415305
(1R,5R)-3-acetamido-N-cyclohexyl-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 1467257
N-(cyclopentylcarbamoyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
CID 7887021
3-(cycloheptylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63043004
N-cyclooctyl-2-(prop-2-enylamino)acetamide
CID 78908315
(1S,5R)-N-cyclohexyl-3-(cyclopropanecarbonylamino)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 1467268

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea (CID 98110146) is 1-cyclohexyl-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea is C=CCN1[C@H]2CCC[C@H]1CC(NC(=O)NC1CCCCC1)C2.
What is the InChIKey of 1-cyclohexyl-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is YQDIISZSEKGREV-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H31N3O/c1-2-11-21-16-9-6-10-17(21)13-15(12-16)20-18(22)19-14-7-4-3-5-8-14/h2,14-17H,1,3-13H2,(H2,19,20,22)/t16-,17-/m0/s1.
What are the key properties of 1-cyclohexyl-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
1-cyclohexyl-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 305.47 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 98110146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).