1-(4-dibutoxyphosphorylphenyl)-3-docosylurea

C37H69N2O4P — CID 18968654

IUPAC1-(4-dibutoxyphosphorylphenyl)-3-docosylurea
SMILESCCCCCCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(P(=O)(OCCCC)OCCCC)cc1
InChIInChI=1S/C37H69N2O4P/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-38-37(40)39-35-28-30-36(31-29-35)44(41,42-33-8-5-2)43-34-9-6-3/h28-31H,4-27,32-34H2,1-3H3,(H2,38,39,40)
InChIKeyXSNGFRJSFQXPBT-UHFFFAOYSA-N
MW636.94 g/mol
LogP12.08
Rot. Bonds31

About 1-(4-dibutoxyphosphorylphenyl)-3-docosylurea

1-(4-dibutoxyphosphorylphenyl)-3-docosylurea (PubChem CID 18968654) has the molecular formula C37H69N2O4P and a molecular weight of 636.94 g/mol. Its IUPAC name is 1-(4-dibutoxyphosphorylphenyl)-3-docosylurea.

Molecular Properties

Compound Name1-(4-dibutoxyphosphorylphenyl)-3-docosylurea
PubChem CID18968654
Molecular FormulaC37H69N2O4P
Molecular Weight636.94 g/mol
Exact Mass636.50
IUPAC Name1-(4-dibutoxyphosphorylphenyl)-3-docosylurea
SMILESCCCCCCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(P(=O)(OCCCC)OCCCC)cc1
InChIInChI=1S/C37H69N2O4P/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-38-37(40)39-35-28-30-36(31-29-35)44(41,42-33-8-5-2)43-34-9-6-3/h28-31H,4-27,32-34H2,1-3H3,(H2,38,39,40)
InChIKeyXSNGFRJSFQXPBT-UHFFFAOYSA-N
XLogP12.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.94
LogP ≤ 512.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-3-(4-methoxyphenyl)urea
CID 172727415
1-[4-(2-methoxyethoxy)phenyl]-3-pentylurea
CID 47202619
1-(4-chlorophenyl)-3-undecylurea
CID 3711116
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea
CID 18183904
1-dodecyl-3-phenylurea
CID 3697946
N-[4-(tetradecylcarbamoylamino)phenyl]benzamide
CID 24820448
1-[4-(diethylamino)phenyl]-3-hexylurea
CID 71323969
1-(4-methylsulfanylphenyl)-3-pentylurea
CID 21064485
1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea
CID 176858089
N'-(4-butoxyphenyl)-N-heptyloxamide
CID 17201915
[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid
CID 69144351

Frequently Asked Questions

What is the IUPAC name of 1-(4-dibutoxyphosphorylphenyl)-3-docosylurea?
The IUPAC name of 1-(4-dibutoxyphosphorylphenyl)-3-docosylurea (CID 18968654) is 1-(4-dibutoxyphosphorylphenyl)-3-docosylurea.
What is the SMILES notation for 1-(4-dibutoxyphosphorylphenyl)-3-docosylurea?
The canonical SMILES for 1-(4-dibutoxyphosphorylphenyl)-3-docosylurea is CCCCCCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(P(=O)(OCCCC)OCCCC)cc1.
What is the InChIKey of 1-(4-dibutoxyphosphorylphenyl)-3-docosylurea?
The InChIKey is XSNGFRJSFQXPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H69N2O4P/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-38-37(40)39-35-28-30-36(31-29-35)44(41,42-33-8-5-2)43-34-9-6-3/h28-31H,4-27,32-34H2,1-3H3,(H2,38,39,40).
What are the key properties of 1-(4-dibutoxyphosphorylphenyl)-3-docosylurea?
1-(4-dibutoxyphosphorylphenyl)-3-docosylurea has a molecular weight of 636.94 g/mol, XLogP of 12.08, 31 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-dibutoxyphosphorylphenyl)-3-docosylurea is sourced from PubChem (CID 18968654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).