1-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-(3-methyl-1,1-diphenylbutan-2-yl)urea

C28H41ClN2O3 — CID 75972519

IUPAC1-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-(3-methyl-1,1-diphenylbutan-2-yl)urea
SMILESCC(C)C(NC(=O)NCCOCCOCCCCCCCl)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H41ClN2O3/c1-23(2)27(26(24-13-7-5-8-14-24)25-15-9-6-10-16-25)31-28(32)30-18-20-34-22-21-33-19-12-4-3-11-17-29/h5-10,13-16,23,26-27H,3-4,11-12,17-22H2,1-2H3,(H2,30,31,32)
InChIKeySCJYSGJQOICTPH-UHFFFAOYSA-N
MW489.10 g/mol
LogP5.97
Rot. Bonds17

About 1-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-(3-methyl-1,1-diphenylbutan-2-yl)urea

1-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-(3-methyl-1,1-diphenylbutan-2-yl)urea (PubChem CID 75972519) has the molecular formula C28H41ClN2O3 and a molecular weight of 489.10 g/mol. Its IUPAC name is 1-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-(3-methyl-1,1-diphenylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-(3-methyl-1,1-diphenylbutan-2-yl)urea
PubChem CID75972519
Molecular FormulaC28H41ClN2O3
Molecular Weight489.10 g/mol
Exact Mass488.28
IUPAC Name1-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-(3-methyl-1,1-diphenylbutan-2-yl)urea
SMILESCC(C)C(NC(=O)NCCOCCOCCCCCCCl)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H41ClN2O3/c1-23(2)27(26(24-13-7-5-8-14-24)25-15-9-6-10-16-25)31-28(32)30-18-20-34-22-21-33-19-12-4-3-11-17-29/h5-10,13-16,23,26-27H,3-4,11-12,17-22H2,1-2H3,(H2,30,31,32)
InChIKeySCJYSGJQOICTPH-UHFFFAOYSA-N
XLogP5.97
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.10
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-(3-methyl-1,1-diphenylbutan-2-yl)urea?
The IUPAC name of 1-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-(3-methyl-1,1-diphenylbutan-2-yl)urea (CID 75972519) is 1-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-(3-methyl-1,1-diphenylbutan-2-yl)urea.
What is the SMILES notation for 1-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-(3-methyl-1,1-diphenylbutan-2-yl)urea?
The canonical SMILES for 1-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-(3-methyl-1,1-diphenylbutan-2-yl)urea is CC(C)C(NC(=O)NCCOCCOCCCCCCCl)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-(3-methyl-1,1-diphenylbutan-2-yl)urea?
The InChIKey is SCJYSGJQOICTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41ClN2O3/c1-23(2)27(26(24-13-7-5-8-14-24)25-15-9-6-10-16-25)31-28(32)30-18-20-34-22-21-33-19-12-4-3-11-17-29/h5-10,13-16,23,26-27H,3-4,11-12,17-22H2,1-2H3,(H2,30,31,32).
What are the key properties of 1-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-(3-methyl-1,1-diphenylbutan-2-yl)urea?
1-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-(3-methyl-1,1-diphenylbutan-2-yl)urea has a molecular weight of 489.10 g/mol, XLogP of 5.97, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-(3-methyl-1,1-diphenylbutan-2-yl)urea is sourced from PubChem (CID 75972519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).