1-[3-(2-methoxyethoxy)propyl]-3-(2-pentadecylheptadecyl)urea

C39H80N2O3 — CID 118244342

IUPAC1-[3-(2-methoxyethoxy)propyl]-3-(2-pentadecylheptadecyl)urea
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)CNC(=O)NCCCOCCOC
InChIInChI=1S/C39H80N2O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-31-38(37-41-39(42)40-33-30-34-44-36-35-43-3)32-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3,(H2,40,41,42)
InChIKeyWMIOPPWILXFEPW-UHFFFAOYSA-N
MW625.08 g/mol
LogP11.92
Rot. Bonds37

About 1-[3-(2-methoxyethoxy)propyl]-3-(2-pentadecylheptadecyl)urea

1-[3-(2-methoxyethoxy)propyl]-3-(2-pentadecylheptadecyl)urea (PubChem CID 118244342) has the molecular formula C39H80N2O3 and a molecular weight of 625.08 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-3-(2-pentadecylheptadecyl)urea.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxy)propyl]-3-(2-pentadecylheptadecyl)urea
PubChem CID118244342
Molecular FormulaC39H80N2O3
Molecular Weight625.08 g/mol
Exact Mass624.62
IUPAC Name1-[3-(2-methoxyethoxy)propyl]-3-(2-pentadecylheptadecyl)urea
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)CNC(=O)NCCCOCCOC
InChIInChI=1S/C39H80N2O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-31-38(37-41-39(42)40-33-30-34-44-36-35-43-3)32-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3,(H2,40,41,42)
InChIKeyWMIOPPWILXFEPW-UHFFFAOYSA-N
XLogP11.92
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.08
LogP ≤ 511.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyethoxy)propyl N-(2-pentadecylheptadecyl)carbamate
CID 118244341
N'-[(2S)-2-ethylhexyl]-N-(3-methoxypropyl)oxamide
CID 39358705
(2S)-2-hydroxy-3-[4-(2-methoxyethoxy)butylcarbamoylamino]propanoic acid
CID 107841009
4-(3-butoxypropylcarbamoylamino)-3-methoxybutanoic acid
CID 103159975
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212994
1-dodecyl-3-[1-(2-methoxyethoxy)propan-2-yl]urea
CID 130424651
N-[3-(2-methoxyethoxy)propyl]hexan-1-amine
CID 28880105
1-dodecyl-3-[7-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptyl]urea
CID 101460044
2-hydroxy-3-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82943732
1-hexyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111161256
(3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid
CID 82941576
1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]octane
CID 151811497

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-3-(2-pentadecylheptadecyl)urea?
The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-3-(2-pentadecylheptadecyl)urea (CID 118244342) is 1-[3-(2-methoxyethoxy)propyl]-3-(2-pentadecylheptadecyl)urea.
What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-3-(2-pentadecylheptadecyl)urea?
The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-3-(2-pentadecylheptadecyl)urea is CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)CNC(=O)NCCCOCCOC.
What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-3-(2-pentadecylheptadecyl)urea?
The InChIKey is WMIOPPWILXFEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80N2O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-31-38(37-41-39(42)40-33-30-34-44-36-35-43-3)32-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3,(H2,40,41,42).
What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-3-(2-pentadecylheptadecyl)urea?
1-[3-(2-methoxyethoxy)propyl]-3-(2-pentadecylheptadecyl)urea has a molecular weight of 625.08 g/mol, XLogP of 11.92, 37 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethoxy)propyl]-3-(2-pentadecylheptadecyl)urea is sourced from PubChem (CID 118244342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).