1-(3,3-diphenylpropyl)-3-[11-(3,3-diphenylpropylcarbamoylamino)undecyl]urea

C43H56N4O2 — CID 127049228

IUPAC1-(3,3-diphenylpropyl)-3-[11-(3,3-diphenylpropylcarbamoylamino)undecyl]urea
SMILESO=C(NCCCCCCCCCCCNC(=O)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H56N4O2/c48-42(46-34-30-40(36-22-12-8-13-23-36)37-24-14-9-15-25-37)44-32-20-6-4-2-1-3-5-7-21-33-45-43(49)47-35-31-41(38-26-16-10-17-27-38)39-28-18-11-19-29-39/h8-19,22-29,40-41H,1-7,20-21,30-35H2,(H2,44,46,48)(H2,45,47,49)
InChIKeyDCTFNDOWYCWZMR-UHFFFAOYSA-N
MW660.95 g/mol
LogP9.54
Rot. Bonds22

About 1-(3,3-diphenylpropyl)-3-[11-(3,3-diphenylpropylcarbamoylamino)undecyl]urea

1-(3,3-diphenylpropyl)-3-[11-(3,3-diphenylpropylcarbamoylamino)undecyl]urea (PubChem CID 127049228) has the molecular formula C43H56N4O2 and a molecular weight of 660.95 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-3-[11-(3,3-diphenylpropylcarbamoylamino)undecyl]urea.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-3-[11-(3,3-diphenylpropylcarbamoylamino)undecyl]urea
PubChem CID127049228
Molecular FormulaC43H56N4O2
Molecular Weight660.95 g/mol
Exact Mass660.44
IUPAC Name1-(3,3-diphenylpropyl)-3-[11-(3,3-diphenylpropylcarbamoylamino)undecyl]urea
SMILESO=C(NCCCCCCCCCCCNC(=O)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H56N4O2/c48-42(46-34-30-40(36-22-12-8-13-23-36)37-24-14-9-15-25-37)44-32-20-6-4-2-1-3-5-7-21-33-45-43(49)47-35-31-41(38-26-16-10-17-27-38)39-28-18-11-19-29-39/h8-19,22-29,40-41H,1-7,20-21,30-35H2,(H2,44,46,48)(H2,45,47,49)
InChIKeyDCTFNDOWYCWZMR-UHFFFAOYSA-N
XLogP9.54
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.95
LogP ≤ 59.54
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
CID 31899116
CID 31899116
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-[4-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]butylamino]propyl]thiourea
CID 46868211
1-(3,3-Diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamoylamino)propylamino]heptylamino]propyl]urea
CID 46868339
1-(3,3-Diphenylpropyl)-3-[3-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]heptylamino]propyl]thiourea
CID 46868341
3,3'-Hexamethylenebis(1,1-dibenzylurea)
CID 306749
N,N'-bis[6-(2,2-diphenylethylamino)hexyl]octane-1,8-diamine
CID 10373896

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-3-[11-(3,3-diphenylpropylcarbamoylamino)undecyl]urea?
The IUPAC name of 1-(3,3-diphenylpropyl)-3-[11-(3,3-diphenylpropylcarbamoylamino)undecyl]urea (CID 127049228) is 1-(3,3-diphenylpropyl)-3-[11-(3,3-diphenylpropylcarbamoylamino)undecyl]urea.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-3-[11-(3,3-diphenylpropylcarbamoylamino)undecyl]urea?
The canonical SMILES for 1-(3,3-diphenylpropyl)-3-[11-(3,3-diphenylpropylcarbamoylamino)undecyl]urea is O=C(NCCCCCCCCCCCNC(=O)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(3,3-diphenylpropyl)-3-[11-(3,3-diphenylpropylcarbamoylamino)undecyl]urea?
The InChIKey is DCTFNDOWYCWZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N4O2/c48-42(46-34-30-40(36-22-12-8-13-23-36)37-24-14-9-15-25-37)44-32-20-6-4-2-1-3-5-7-21-33-45-43(49)47-35-31-41(38-26-16-10-17-27-38)39-28-18-11-19-29-39/h8-19,22-29,40-41H,1-7,20-21,30-35H2,(H2,44,46,48)(H2,45,47,49).
What are the key properties of 1-(3,3-diphenylpropyl)-3-[11-(3,3-diphenylpropylcarbamoylamino)undecyl]urea?
1-(3,3-diphenylpropyl)-3-[11-(3,3-diphenylpropylcarbamoylamino)undecyl]urea has a molecular weight of 660.95 g/mol, XLogP of 9.54, 22 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-3-[11-(3,3-diphenylpropylcarbamoylamino)undecyl]urea is sourced from PubChem (CID 127049228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).