1-benzyl-3-[3-[4-[3-(benzylcarbamoylamino)propylamino]butylamino]propyl]urea

C26H40N6O2 — CID 46867798

IUPAC1-benzyl-3-[3-[4-[3-(benzylcarbamoylamino)propylamino]butylamino]propyl]urea
SMILESO=C(NCCCNCCCCNCCCNC(=O)NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C26H40N6O2/c33-25(31-21-23-11-3-1-4-12-23)29-19-9-17-27-15-7-8-16-28-18-10-20-30-26(34)32-22-24-13-5-2-6-14-24/h1-6,11-14,27-28H,7-10,15-22H2,(H2,29,31,33)(H2,30,32,34)
InChIKeyXMOONQOTHODVAU-UHFFFAOYSA-N
MW468.65 g/mol
LogP2.72
Rot. Bonds17

About 1-benzyl-3-[3-[4-[3-(benzylcarbamoylamino)propylamino]butylamino]propyl]urea

1-benzyl-3-[3-[4-[3-(benzylcarbamoylamino)propylamino]butylamino]propyl]urea (PubChem CID 46867798) has the molecular formula C26H40N6O2 and a molecular weight of 468.65 g/mol. Its IUPAC name is 1-benzyl-3-[3-[4-[3-(benzylcarbamoylamino)propylamino]butylamino]propyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-[4-[3-(benzylcarbamoylamino)propylamino]butylamino]propyl]urea
PubChem CID46867798
Molecular FormulaC26H40N6O2
Molecular Weight468.65 g/mol
Exact Mass468.32
IUPAC Name1-benzyl-3-[3-[4-[3-(benzylcarbamoylamino)propylamino]butylamino]propyl]urea
SMILESO=C(NCCCNCCCCNCCCNC(=O)NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C26H40N6O2/c33-25(31-21-23-11-3-1-4-12-23)29-19-9-17-27-15-7-8-16-28-18-10-20-30-26(34)32-22-24-13-5-2-6-14-24/h1-6,11-14,27-28H,7-10,15-22H2,(H2,29,31,33)(H2,30,32,34)
InChIKeyXMOONQOTHODVAU-UHFFFAOYSA-N
XLogP2.72
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 52.72
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-benzyl-3-[3-[4-[3-(benzylcarbamoylamino)propylamino]butylamino]propyl]urea?
The IUPAC name of 1-benzyl-3-[3-[4-[3-(benzylcarbamoylamino)propylamino]butylamino]propyl]urea (CID 46867798) is 1-benzyl-3-[3-[4-[3-(benzylcarbamoylamino)propylamino]butylamino]propyl]urea.
What is the SMILES notation for 1-benzyl-3-[3-[4-[3-(benzylcarbamoylamino)propylamino]butylamino]propyl]urea?
The canonical SMILES for 1-benzyl-3-[3-[4-[3-(benzylcarbamoylamino)propylamino]butylamino]propyl]urea is O=C(NCCCNCCCCNCCCNC(=O)NCc1ccccc1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[3-[4-[3-(benzylcarbamoylamino)propylamino]butylamino]propyl]urea?
The InChIKey is XMOONQOTHODVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O2/c33-25(31-21-23-11-3-1-4-12-23)29-19-9-17-27-15-7-8-16-28-18-10-20-30-26(34)32-22-24-13-5-2-6-14-24/h1-6,11-14,27-28H,7-10,15-22H2,(H2,29,31,33)(H2,30,32,34).
What are the key properties of 1-benzyl-3-[3-[4-[3-(benzylcarbamoylamino)propylamino]butylamino]propyl]urea?
1-benzyl-3-[3-[4-[3-(benzylcarbamoylamino)propylamino]butylamino]propyl]urea has a molecular weight of 468.65 g/mol, XLogP of 2.72, 17 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[4-[3-(benzylcarbamoylamino)propylamino]butylamino]propyl]urea is sourced from PubChem (CID 46867798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).