1-[2-[2-(4-butylphenoxy)ethoxy]ethyl]-3-[4-[2-[2-(4-butylphenoxy)ethoxy]ethylcarbamoylamino]butyl]urea

C34H54N4O6 — CID 121385186

IUPAC1-[2-[2-(4-butylphenoxy)ethoxy]ethyl]-3-[4-[2-[2-(4-butylphenoxy)ethoxy]ethylcarbamoylamino]butyl]urea
SMILESCCCCc1ccc(OCCOCCNC(=O)NCCCCNC(=O)NCCOCCOc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C34H54N4O6/c1-3-5-9-29-11-15-31(16-12-29)43-27-25-41-23-21-37-33(39)35-19-7-8-20-36-34(40)38-22-24-42-26-28-44-32-17-13-30(14-18-32)10-6-4-2/h11-18H,3-10,19-28H2,1-2H3,(H2,35,37,39)(H2,36,38,40)
InChIKeyWLCXRIOAIZPRRO-UHFFFAOYSA-N
MW614.83 g/mol
LogP5.24
Rot. Bonds25

About 1-[2-[2-(4-butylphenoxy)ethoxy]ethyl]-3-[4-[2-[2-(4-butylphenoxy)ethoxy]ethylcarbamoylamino]butyl]urea

1-[2-[2-(4-butylphenoxy)ethoxy]ethyl]-3-[4-[2-[2-(4-butylphenoxy)ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 121385186) has the molecular formula C34H54N4O6 and a molecular weight of 614.83 g/mol. Its IUPAC name is 1-[2-[2-(4-butylphenoxy)ethoxy]ethyl]-3-[4-[2-[2-(4-butylphenoxy)ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

Compound Name1-[2-[2-(4-butylphenoxy)ethoxy]ethyl]-3-[4-[2-[2-(4-butylphenoxy)ethoxy]ethylcarbamoylamino]butyl]urea
PubChem CID121385186
Molecular FormulaC34H54N4O6
Molecular Weight614.83 g/mol
Exact Mass614.40
IUPAC Name1-[2-[2-(4-butylphenoxy)ethoxy]ethyl]-3-[4-[2-[2-(4-butylphenoxy)ethoxy]ethylcarbamoylamino]butyl]urea
SMILESCCCCc1ccc(OCCOCCNC(=O)NCCCCNC(=O)NCCOCCOc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C34H54N4O6/c1-3-5-9-29-11-15-31(16-12-29)43-27-25-41-23-21-37-33(39)35-19-7-8-20-36-34(40)38-22-24-42-26-28-44-32-17-13-30(14-18-32)10-6-4-2/h11-18H,3-10,19-28H2,1-2H3,(H2,35,37,39)(H2,36,38,40)
InChIKeyWLCXRIOAIZPRRO-UHFFFAOYSA-N
XLogP5.24
TPSA119.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.83
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-(2-propoxyethoxy)benzene
CID 118150005
1-methyl-3-[2-(4-propylphenoxy)ethyl]urea
CID 70468541
2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 100958381
2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
CID 157398980
1-hexyl-4-(2-propoxyethoxy)benzene
CID 91210467
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea
CID 139817703
N-[2-[2-[2-[2-[2-(4-butylphenoxy)ethylamino]ethylamino]ethylamino]ethylamino]ethyl]acetamide
CID 71342969
2-[2-[2-(4-undecylphenoxy)ethoxy]ethoxy]ethanol
CID 139672885
N-[2-(4-butylphenoxy)ethyl]-2-ethoxyethanamine
CID 115493382
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 132605048
azane;2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 173063713

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-butylphenoxy)ethoxy]ethyl]-3-[4-[2-[2-(4-butylphenoxy)ethoxy]ethylcarbamoylamino]butyl]urea?
The IUPAC name of 1-[2-[2-(4-butylphenoxy)ethoxy]ethyl]-3-[4-[2-[2-(4-butylphenoxy)ethoxy]ethylcarbamoylamino]butyl]urea (CID 121385186) is 1-[2-[2-(4-butylphenoxy)ethoxy]ethyl]-3-[4-[2-[2-(4-butylphenoxy)ethoxy]ethylcarbamoylamino]butyl]urea.
What is the SMILES notation for 1-[2-[2-(4-butylphenoxy)ethoxy]ethyl]-3-[4-[2-[2-(4-butylphenoxy)ethoxy]ethylcarbamoylamino]butyl]urea?
The canonical SMILES for 1-[2-[2-(4-butylphenoxy)ethoxy]ethyl]-3-[4-[2-[2-(4-butylphenoxy)ethoxy]ethylcarbamoylamino]butyl]urea is CCCCc1ccc(OCCOCCNC(=O)NCCCCNC(=O)NCCOCCOc2ccc(CCCC)cc2)cc1.
What is the InChIKey of 1-[2-[2-(4-butylphenoxy)ethoxy]ethyl]-3-[4-[2-[2-(4-butylphenoxy)ethoxy]ethylcarbamoylamino]butyl]urea?
The InChIKey is WLCXRIOAIZPRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N4O6/c1-3-5-9-29-11-15-31(16-12-29)43-27-25-41-23-21-37-33(39)35-19-7-8-20-36-34(40)38-22-24-42-26-28-44-32-17-13-30(14-18-32)10-6-4-2/h11-18H,3-10,19-28H2,1-2H3,(H2,35,37,39)(H2,36,38,40).
What are the key properties of 1-[2-[2-(4-butylphenoxy)ethoxy]ethyl]-3-[4-[2-[2-(4-butylphenoxy)ethoxy]ethylcarbamoylamino]butyl]urea?
1-[2-[2-(4-butylphenoxy)ethoxy]ethyl]-3-[4-[2-[2-(4-butylphenoxy)ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 614.83 g/mol, XLogP of 5.24, 25 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-butylphenoxy)ethoxy]ethyl]-3-[4-[2-[2-(4-butylphenoxy)ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 121385186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).