1-[2-[2-[bis[3,5-ditert-butyl-2-[2-(phenylcarbamoylamino)ethoxy]phenyl]methyl]-4,6-ditert-butylphenoxy]ethyl]-3-phenylurea

C70H94N6O6 — CID 101437544

IUPAC1-[2-[2-[bis[3,5-ditert-butyl-2-[2-(phenylcarbamoylamino)ethoxy]phenyl]methyl]-4,6-ditert-butylphenoxy]ethyl]-3-phenylurea
SMILESCC(C)(C)c1cc(C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2OCCNC(=O)Nc2ccccc2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2OCCNC(=O)Nc2ccccc2)c(OCCNC(=O)Nc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C70H94N6O6/c1-65(2,3)46-40-52(59(55(43-46)68(10,11)12)80-37-34-71-62(77)74-49-28-22-19-23-29-49)58(53-41-47(66(4,5)6)44-56(69(13,14)15)60(53)81-38-35-72-63(78)75-50-30-24-20-25-31-50)54-42-48(67(7,8)9)45-57(70(16,17)18)61(54)82-39-36-73-64(79)76-51-32-26-21-27-33-51/h19-33,40-45,58H,34-39H2,1-18H3,(H2,71,74,77)(H2,72,75,78)(H2,73,76,79)
InChIKeyFPWCUEXWGYBNDI-UHFFFAOYSA-N
MW1115.56 g/mol
LogP16.25
Rot. Bonds18

About 1-[2-[2-[bis[3,5-ditert-butyl-2-[2-(phenylcarbamoylamino)ethoxy]phenyl]methyl]-4,6-ditert-butylphenoxy]ethyl]-3-phenylurea

1-[2-[2-[bis[3,5-ditert-butyl-2-[2-(phenylcarbamoylamino)ethoxy]phenyl]methyl]-4,6-ditert-butylphenoxy]ethyl]-3-phenylurea (PubChem CID 101437544) has the molecular formula C70H94N6O6 and a molecular weight of 1115.56 g/mol. Its IUPAC name is 1-[2-[2-[bis[3,5-ditert-butyl-2-[2-(phenylcarbamoylamino)ethoxy]phenyl]methyl]-4,6-ditert-butylphenoxy]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[2-[bis[3,5-ditert-butyl-2-[2-(phenylcarbamoylamino)ethoxy]phenyl]methyl]-4,6-ditert-butylphenoxy]ethyl]-3-phenylurea
PubChem CID101437544
Molecular FormulaC70H94N6O6
Molecular Weight1115.56 g/mol
Exact Mass1114.72
IUPAC Name1-[2-[2-[bis[3,5-ditert-butyl-2-[2-(phenylcarbamoylamino)ethoxy]phenyl]methyl]-4,6-ditert-butylphenoxy]ethyl]-3-phenylurea
SMILESCC(C)(C)c1cc(C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2OCCNC(=O)Nc2ccccc2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2OCCNC(=O)Nc2ccccc2)c(OCCNC(=O)Nc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C70H94N6O6/c1-65(2,3)46-40-52(59(55(43-46)68(10,11)12)80-37-34-71-62(77)74-49-28-22-19-23-29-49)58(53-41-47(66(4,5)6)44-56(69(13,14)15)60(53)81-38-35-72-63(78)75-50-30-24-20-25-31-50)54-42-48(67(7,8)9)45-57(70(16,17)18)61(54)82-39-36-73-64(79)76-51-32-26-21-27-33-51/h19-33,40-45,58H,34-39H2,1-18H3,(H2,71,74,77)(H2,72,75,78)(H2,73,76,79)
InChIKeyFPWCUEXWGYBNDI-UHFFFAOYSA-N
XLogP16.25
TPSA151.08 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.56
LogP ≤ 516.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(4-methylphenyl)carbamoylamino]ethoxy]-26,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]urea
CID 132528539
N-[2-[4-(6-acetamidohexyl)-2-[bis[3,5-ditert-butyl-2-[2-(pyridine-2-carbonylamino)ethoxy]phenyl]methyl]-6-tert-butylphenoxy]ethyl]pyridine-2-carboxamide
CID 102280162
1-[2-(2-chlorophenoxy)ethyl]-3-phenylurea
CID 2972238
1-(3-methylsulfanylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(3-methylsulfanylphenyl)carbamoylamino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]urea
CID 139198919
1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea
CID 108883554
1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-propan-2-yloxyphenyl)urea
CID 112972774
1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112973376
1-[2-(2-fluorophenoxy)ethyl]-3-phenylurea
CID 43010864
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea
CID 108877626
1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea
CID 112972756
1-[3-(2-methoxyphenoxy)propyl]-3-phenylurea
CID 91538470
1-[2-[2-(diethylamino)ethoxy]ethyl]-3-phenylurea
CID 110425086

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[bis[3,5-ditert-butyl-2-[2-(phenylcarbamoylamino)ethoxy]phenyl]methyl]-4,6-ditert-butylphenoxy]ethyl]-3-phenylurea?
The IUPAC name of 1-[2-[2-[bis[3,5-ditert-butyl-2-[2-(phenylcarbamoylamino)ethoxy]phenyl]methyl]-4,6-ditert-butylphenoxy]ethyl]-3-phenylurea (CID 101437544) is 1-[2-[2-[bis[3,5-ditert-butyl-2-[2-(phenylcarbamoylamino)ethoxy]phenyl]methyl]-4,6-ditert-butylphenoxy]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[2-[bis[3,5-ditert-butyl-2-[2-(phenylcarbamoylamino)ethoxy]phenyl]methyl]-4,6-ditert-butylphenoxy]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[2-[bis[3,5-ditert-butyl-2-[2-(phenylcarbamoylamino)ethoxy]phenyl]methyl]-4,6-ditert-butylphenoxy]ethyl]-3-phenylurea is CC(C)(C)c1cc(C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2OCCNC(=O)Nc2ccccc2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2OCCNC(=O)Nc2ccccc2)c(OCCNC(=O)Nc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of 1-[2-[2-[bis[3,5-ditert-butyl-2-[2-(phenylcarbamoylamino)ethoxy]phenyl]methyl]-4,6-ditert-butylphenoxy]ethyl]-3-phenylurea?
The InChIKey is FPWCUEXWGYBNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H94N6O6/c1-65(2,3)46-40-52(59(55(43-46)68(10,11)12)80-37-34-71-62(77)74-49-28-22-19-23-29-49)58(53-41-47(66(4,5)6)44-56(69(13,14)15)60(53)81-38-35-72-63(78)75-50-30-24-20-25-31-50)54-42-48(67(7,8)9)45-57(70(16,17)18)61(54)82-39-36-73-64(79)76-51-32-26-21-27-33-51/h19-33,40-45,58H,34-39H2,1-18H3,(H2,71,74,77)(H2,72,75,78)(H2,73,76,79).
What are the key properties of 1-[2-[2-[bis[3,5-ditert-butyl-2-[2-(phenylcarbamoylamino)ethoxy]phenyl]methyl]-4,6-ditert-butylphenoxy]ethyl]-3-phenylurea?
1-[2-[2-[bis[3,5-ditert-butyl-2-[2-(phenylcarbamoylamino)ethoxy]phenyl]methyl]-4,6-ditert-butylphenoxy]ethyl]-3-phenylurea has a molecular weight of 1115.56 g/mol, XLogP of 16.25, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[bis[3,5-ditert-butyl-2-[2-(phenylcarbamoylamino)ethoxy]phenyl]methyl]-4,6-ditert-butylphenoxy]ethyl]-3-phenylurea is sourced from PubChem (CID 101437544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).