1-[(Z)-12-[hydroxy(diphenyl)silyl]-12-methyltridec-5-enyl]-3-pentylurea

C32H50N2O2Si — CID 70855155

IUPAC1-[(Z)-12-[hydroxy(diphenyl)silyl]-12-methyltridec-5-enyl]-3-pentylurea
SMILESCCCCCNC(=O)NCCCC/C=C\CCCCCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H50N2O2Si/c1-4-5-20-27-33-31(35)34-28-21-12-10-8-6-7-9-11-19-26-32(2,3)37(36,29-22-15-13-16-23-29)30-24-17-14-18-25-30/h6,8,13-18,22-25,36H,4-5,7,9-12,19-21,26-28H2,1-3H3,(H2,33,34,35)/b8-6-
InChIKeyXADARJYTWNYCRA-VURMDHGXSA-N
MW522.85 g/mol
LogP6.69
Rot. Bonds18

About 1-[(Z)-12-[hydroxy(diphenyl)silyl]-12-methyltridec-5-enyl]-3-pentylurea

1-[(Z)-12-[hydroxy(diphenyl)silyl]-12-methyltridec-5-enyl]-3-pentylurea (PubChem CID 70855155) has the molecular formula C32H50N2O2Si and a molecular weight of 522.85 g/mol. Its IUPAC name is 1-[(Z)-12-[hydroxy(diphenyl)silyl]-12-methyltridec-5-enyl]-3-pentylurea.

Molecular Properties

Compound Name1-[(Z)-12-[hydroxy(diphenyl)silyl]-12-methyltridec-5-enyl]-3-pentylurea
PubChem CID70855155
Molecular FormulaC32H50N2O2Si
Molecular Weight522.85 g/mol
Exact Mass522.36
IUPAC Name1-[(Z)-12-[hydroxy(diphenyl)silyl]-12-methyltridec-5-enyl]-3-pentylurea
SMILESCCCCCNC(=O)NCCCC/C=C\CCCCCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H50N2O2Si/c1-4-5-20-27-33-31(35)34-28-21-12-10-8-6-7-9-11-19-26-32(2,3)37(36,29-22-15-13-16-23-29)30-24-17-14-18-25-30/h6,8,13-18,22-25,36H,4-5,7,9-12,19-21,26-28H2,1-3H3,(H2,33,34,35)/b8-6-
InChIKeyXADARJYTWNYCRA-VURMDHGXSA-N
XLogP6.69
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.85
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-Bis(3-phenylpropyl)urea
CID 89676910
1-[3-[Tert-butyl(dimethyl)silyl]oxypropyl]-3-(2-phenylethyl)urea
CID 155933037
1-(2-Phenylethyl)-3-[6-(2-phenylethylcarbamoylamino)hexyl]urea
CID 3094568
1-Hydroxy-1-methyl-3-[3-(4-phenylphenyl)propyl]urea
CID 15675484
1-hexadecan-2-yl-3-[(E,2R,3R)-1-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-6-methylheptadec-4-en-2-yl]urea
CID 70329447
1-[(Z)-13-[tert-butyl(diphenyl)silyl]oxytridec-5-enyl]-3-pentylurea
CID 70819403
N-butyl-N'-[(Z)-14-[hydroxy(diphenyl)silyl]-14-methylpentadec-5-enyl]oxamide
CID 70854950
N-butyl-N'-[7-[hydroxy(diphenyl)silyl]-7-methyloctyl]oxamide
CID 70854954
1-[(Z)-13-[hydroxy(diphenyl)silyl]-13-methyltetradec-5-enyl]-3-pentylurea
CID 70854997
1-[(Z)-15-[hydroxy(diphenyl)silyl]-15-methylhexadec-5-enyl]-3-pentylurea
CID 70855145
1-[7-[Hydroxy(diphenyl)silyl]-7-methyloctyl]-3-pentylurea
CID 70855147
1-[(Z)-10-[hydroxy(diphenyl)silyl]-10-methylundec-5-enyl]-3-pentylurea
CID 70855200

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-12-[hydroxy(diphenyl)silyl]-12-methyltridec-5-enyl]-3-pentylurea?
The IUPAC name of 1-[(Z)-12-[hydroxy(diphenyl)silyl]-12-methyltridec-5-enyl]-3-pentylurea (CID 70855155) is 1-[(Z)-12-[hydroxy(diphenyl)silyl]-12-methyltridec-5-enyl]-3-pentylurea.
What is the SMILES notation for 1-[(Z)-12-[hydroxy(diphenyl)silyl]-12-methyltridec-5-enyl]-3-pentylurea?
The canonical SMILES for 1-[(Z)-12-[hydroxy(diphenyl)silyl]-12-methyltridec-5-enyl]-3-pentylurea is CCCCCNC(=O)NCCCC/C=C\CCCCCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(Z)-12-[hydroxy(diphenyl)silyl]-12-methyltridec-5-enyl]-3-pentylurea?
The InChIKey is XADARJYTWNYCRA-VURMDHGXSA-N. The full InChI is InChI=1S/C32H50N2O2Si/c1-4-5-20-27-33-31(35)34-28-21-12-10-8-6-7-9-11-19-26-32(2,3)37(36,29-22-15-13-16-23-29)30-24-17-14-18-25-30/h6,8,13-18,22-25,36H,4-5,7,9-12,19-21,26-28H2,1-3H3,(H2,33,34,35)/b8-6-.
What are the key properties of 1-[(Z)-12-[hydroxy(diphenyl)silyl]-12-methyltridec-5-enyl]-3-pentylurea?
1-[(Z)-12-[hydroxy(diphenyl)silyl]-12-methyltridec-5-enyl]-3-pentylurea has a molecular weight of 522.85 g/mol, XLogP of 6.69, 18 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-12-[hydroxy(diphenyl)silyl]-12-methyltridec-5-enyl]-3-pentylurea is sourced from PubChem (CID 70855155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).