1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-[(E)-4-imino-6-phenyloct-5-enyl]urea

C26H39N3O — CID 154645551

IUPAC1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-[(E)-4-imino-6-phenyloct-5-enyl]urea
SMILES[H]/N=C(\C=C(/CC)c1ccccc1)CCCNC(=O)NC1(C)CC2CC(C)CC(C2)C1
InChIInChI=1S/C26H39N3O/c1-4-22(23-9-6-5-7-10-23)16-24(27)11-8-12-28-25(30)29-26(3)17-20-13-19(2)14-21(15-20)18-26/h5-7,9-10,16,19-21,27H,4,8,11-15,17-18H2,1-3H3,(H2,28,29,30)/b22-16+,27-24-
InChIKeyJJBWHRVSBKARDU-SHQKSRGUSA-N
MW409.62 g/mol
LogP6.18
Rot. Bonds8

About 1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-[(E)-4-imino-6-phenyloct-5-enyl]urea

1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-[(E)-4-imino-6-phenyloct-5-enyl]urea (PubChem CID 154645551) has the molecular formula C26H39N3O and a molecular weight of 409.62 g/mol. Its IUPAC name is 1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-[(E)-4-imino-6-phenyloct-5-enyl]urea.

Molecular Properties

Compound Name1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-[(E)-4-imino-6-phenyloct-5-enyl]urea
PubChem CID154645551
Molecular FormulaC26H39N3O
Molecular Weight409.62 g/mol
Exact Mass409.31
IUPAC Name1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-[(E)-4-imino-6-phenyloct-5-enyl]urea
SMILES[H]/N=C(\C=C(/CC)c1ccccc1)CCCNC(=O)NC1(C)CC2CC(C)CC(C2)C1
InChIInChI=1S/C26H39N3O/c1-4-22(23-9-6-5-7-10-23)16-24(27)11-8-12-28-25(30)29-26(3)17-20-13-19(2)14-21(15-20)18-26/h5-7,9-10,16,19-21,27H,4,8,11-15,17-18H2,1-3H3,(H2,28,29,30)/b22-16+,27-24-
InChIKeyJJBWHRVSBKARDU-SHQKSRGUSA-N
XLogP6.18
TPSA64.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.62
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-[(E)-4-imino-6-phenyloct-5-enyl]urea with MolForge

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Related Compounds

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N-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-oxobutanamide
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1-[1,3-dimethyl-5-(2-methylbutyl)cyclohexyl]-3-[12-(methylamino)dodecyl]urea
CID 143220101
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CID 78795173
1-(1-adamantyl)-3-hexylurea
CID 102308549
N-[4-oxo-4-(propylamino)butyl]benzamide
CID 78795088
N-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide
CID 9398026
N-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-ethoxy-4-phenylsulfanyl-1,2-oxazole-5-carboxamide
CID 66827255
phenyl 4-(adamantane-1-carbonylamino)butanoate
CID 18281096
N-(4-oxopentyl)benzamide
CID 10798281

Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-[(E)-4-imino-6-phenyloct-5-enyl]urea?
The IUPAC name of 1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-[(E)-4-imino-6-phenyloct-5-enyl]urea (CID 154645551) is 1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-[(E)-4-imino-6-phenyloct-5-enyl]urea.
What is the SMILES notation for 1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-[(E)-4-imino-6-phenyloct-5-enyl]urea?
The canonical SMILES for 1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-[(E)-4-imino-6-phenyloct-5-enyl]urea is [H]/N=C(\C=C(/CC)c1ccccc1)CCCNC(=O)NC1(C)CC2CC(C)CC(C2)C1.
What is the InChIKey of 1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-[(E)-4-imino-6-phenyloct-5-enyl]urea?
The InChIKey is JJBWHRVSBKARDU-SHQKSRGUSA-N. The full InChI is InChI=1S/C26H39N3O/c1-4-22(23-9-6-5-7-10-23)16-24(27)11-8-12-28-25(30)29-26(3)17-20-13-19(2)14-21(15-20)18-26/h5-7,9-10,16,19-21,27H,4,8,11-15,17-18H2,1-3H3,(H2,28,29,30)/b22-16+,27-24-.
What are the key properties of 1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-[(E)-4-imino-6-phenyloct-5-enyl]urea?
1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-[(E)-4-imino-6-phenyloct-5-enyl]urea has a molecular weight of 409.62 g/mol, XLogP of 6.18, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-[(E)-4-imino-6-phenyloct-5-enyl]urea is sourced from PubChem (CID 154645551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).