1-(2,2-diphenylethyl)-3-[12-(2,2-diphenylethylcarbamoylamino)dodecyl]urea

C42H54N4O2 — CID 127049231

IUPAC1-(2,2-diphenylethyl)-3-[12-(2,2-diphenylethylcarbamoylamino)dodecyl]urea
SMILESO=C(NCCCCCCCCCCCCNC(=O)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H54N4O2/c47-41(45-33-39(35-23-13-9-14-24-35)36-25-15-10-16-26-36)43-31-21-7-5-3-1-2-4-6-8-22-32-44-42(48)46-34-40(37-27-17-11-18-28-37)38-29-19-12-20-30-38/h9-20,23-30,39-40H,1-8,21-22,31-34H2,(H2,43,45,47)(H2,44,46,48)
InChIKeyNYQLZNYAFKMLPJ-UHFFFAOYSA-N
MW646.92 g/mol
LogP9.15
Rot. Bonds21

About 1-(2,2-diphenylethyl)-3-[12-(2,2-diphenylethylcarbamoylamino)dodecyl]urea

1-(2,2-diphenylethyl)-3-[12-(2,2-diphenylethylcarbamoylamino)dodecyl]urea (PubChem CID 127049231) has the molecular formula C42H54N4O2 and a molecular weight of 646.92 g/mol. Its IUPAC name is 1-(2,2-diphenylethyl)-3-[12-(2,2-diphenylethylcarbamoylamino)dodecyl]urea.

Molecular Properties

Compound Name1-(2,2-diphenylethyl)-3-[12-(2,2-diphenylethylcarbamoylamino)dodecyl]urea
PubChem CID127049231
Molecular FormulaC42H54N4O2
Molecular Weight646.92 g/mol
Exact Mass646.42
IUPAC Name1-(2,2-diphenylethyl)-3-[12-(2,2-diphenylethylcarbamoylamino)dodecyl]urea
SMILESO=C(NCCCCCCCCCCCCNC(=O)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H54N4O2/c47-41(45-33-39(35-23-13-9-14-24-35)36-25-15-10-16-26-36)43-31-21-7-5-3-1-2-4-6-8-22-32-44-42(48)46-34-40(37-27-17-11-18-28-37)38-29-19-12-20-30-38/h9-20,23-30,39-40H,1-8,21-22,31-34H2,(H2,43,45,47)(H2,44,46,48)
InChIKeyNYQLZNYAFKMLPJ-UHFFFAOYSA-N
XLogP9.15
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.92
LogP ≤ 59.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Bis(2-phenylethyl)urea
CID 95244
1-(1-Adamantyl)-3-(3-phenylpropyl)urea
CID 2982952
Urea, (2-cyclohexyl-2-phenylethyl)-
CID 6472454
Urea, N,N'-bis(diphenylmethyl)-
CID 201756
1-(2-Adamantyl)-3-(2-phenylethyl)urea
CID 23582678
1-(3,3-Diphenylpropyl)-3-[3-[3-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]propylamino]propyl]urea
CID 46868205
1-(3,3-Diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]butylamino]propyl]urea
CID 46868209
1-(3,3-Diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]heptylamino]propyl]urea
CID 46868339
1-(2,2-Diphenylethyl)-3-[3-[7-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea
CID 46868343
1-(2,2-Diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea
CID 46868345
1-(2,2-Diphenylethyl)-3-[3-[3-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]propylamino]propyl]thiourea
CID 46868496
1-(2,2-Diphenylethyl)-3-[3-[5-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea
CID 71812226

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diphenylethyl)-3-[12-(2,2-diphenylethylcarbamoylamino)dodecyl]urea?
The IUPAC name of 1-(2,2-diphenylethyl)-3-[12-(2,2-diphenylethylcarbamoylamino)dodecyl]urea (CID 127049231) is 1-(2,2-diphenylethyl)-3-[12-(2,2-diphenylethylcarbamoylamino)dodecyl]urea.
What is the SMILES notation for 1-(2,2-diphenylethyl)-3-[12-(2,2-diphenylethylcarbamoylamino)dodecyl]urea?
The canonical SMILES for 1-(2,2-diphenylethyl)-3-[12-(2,2-diphenylethylcarbamoylamino)dodecyl]urea is O=C(NCCCCCCCCCCCCNC(=O)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2,2-diphenylethyl)-3-[12-(2,2-diphenylethylcarbamoylamino)dodecyl]urea?
The InChIKey is NYQLZNYAFKMLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N4O2/c47-41(45-33-39(35-23-13-9-14-24-35)36-25-15-10-16-26-36)43-31-21-7-5-3-1-2-4-6-8-22-32-44-42(48)46-34-40(37-27-17-11-18-28-37)38-29-19-12-20-30-38/h9-20,23-30,39-40H,1-8,21-22,31-34H2,(H2,43,45,47)(H2,44,46,48).
What are the key properties of 1-(2,2-diphenylethyl)-3-[12-(2,2-diphenylethylcarbamoylamino)dodecyl]urea?
1-(2,2-diphenylethyl)-3-[12-(2,2-diphenylethylcarbamoylamino)dodecyl]urea has a molecular weight of 646.92 g/mol, XLogP of 9.15, 21 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diphenylethyl)-3-[12-(2,2-diphenylethylcarbamoylamino)dodecyl]urea is sourced from PubChem (CID 127049231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).