1-(3,3-diphenylpropyl)-3-[3-[3-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]propylamino]propyl]urea

C41H54N6O2 — CID 46868205

IUPAC1-(3,3-diphenylpropyl)-3-[3-[3-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]propylamino]propyl]urea
SMILESO=C(NCCCNCCCNCCCNC(=O)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H54N6O2/c48-40(46-32-24-38(34-16-5-1-6-17-34)35-18-7-2-8-19-35)44-30-14-28-42-26-13-27-43-29-15-31-45-41(49)47-33-25-39(36-20-9-3-10-21-36)37-22-11-4-12-23-37/h1-12,16-23,38-39,42-43H,13-15,24-33H2,(H2,44,46,48)(H2,45,47,49)
InChIKeyCVBFCSBNMQUOGI-UHFFFAOYSA-N
MW662.92 g/mol
LogP6.38
Rot. Bonds22

About 1-(3,3-diphenylpropyl)-3-[3-[3-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]propylamino]propyl]urea

1-(3,3-diphenylpropyl)-3-[3-[3-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]propylamino]propyl]urea (PubChem CID 46868205) has the molecular formula C41H54N6O2 and a molecular weight of 662.92 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-3-[3-[3-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]propylamino]propyl]urea.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-3-[3-[3-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]propylamino]propyl]urea
PubChem CID46868205
Molecular FormulaC41H54N6O2
Molecular Weight662.92 g/mol
Exact Mass662.43
IUPAC Name1-(3,3-diphenylpropyl)-3-[3-[3-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]propylamino]propyl]urea
SMILESO=C(NCCCNCCCNCCCNC(=O)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H54N6O2/c48-40(46-32-24-38(34-16-5-1-6-17-34)35-18-7-2-8-19-35)44-30-14-28-42-26-13-27-43-29-15-31-45-41(49)47-33-25-39(36-20-9-3-10-21-36)37-22-11-4-12-23-37/h1-12,16-23,38-39,42-43H,13-15,24-33H2,(H2,44,46,48)(H2,45,47,49)
InChIKeyCVBFCSBNMQUOGI-UHFFFAOYSA-N
XLogP6.38
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.92
LogP ≤ 56.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-3-[3-[3-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]propylamino]propyl]urea?
The IUPAC name of 1-(3,3-diphenylpropyl)-3-[3-[3-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]propylamino]propyl]urea (CID 46868205) is 1-(3,3-diphenylpropyl)-3-[3-[3-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]propylamino]propyl]urea.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-3-[3-[3-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]propylamino]propyl]urea?
The canonical SMILES for 1-(3,3-diphenylpropyl)-3-[3-[3-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]propylamino]propyl]urea is O=C(NCCCNCCCNCCCNC(=O)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(3,3-diphenylpropyl)-3-[3-[3-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]propylamino]propyl]urea?
The InChIKey is CVBFCSBNMQUOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N6O2/c48-40(46-32-24-38(34-16-5-1-6-17-34)35-18-7-2-8-19-35)44-30-14-28-42-26-13-27-43-29-15-31-45-41(49)47-33-25-39(36-20-9-3-10-21-36)37-22-11-4-12-23-37/h1-12,16-23,38-39,42-43H,13-15,24-33H2,(H2,44,46,48)(H2,45,47,49).
What are the key properties of 1-(3,3-diphenylpropyl)-3-[3-[3-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]propylamino]propyl]urea?
1-(3,3-diphenylpropyl)-3-[3-[3-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]propylamino]propyl]urea has a molecular weight of 662.92 g/mol, XLogP of 6.38, 22 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-3-[3-[3-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]propylamino]propyl]urea is sourced from PubChem (CID 46868205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).