1-propyl-3-[3-[4-[3-(propylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride

C18H42Cl2N6O2 — CID 46867934

IUPAC1-propyl-3-[3-[4-[3-(propylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride
SMILESCCCNC(=O)NCCCNCCCCNCCCNC(=O)NCCC.Cl.Cl
InChIInChI=1S/C18H40N6O2.2ClH/c1-3-9-21-17(25)23-15-7-13-19-11-5-6-12-20-14-8-16-24-18(26)22-10-4-2;;/h19-20H,3-16H2,1-2H3,(H2,21,23,25)(H2,22,24,26);2*1H
InChIKeyRGYCPUKMFSTMNU-UHFFFAOYSA-N
MW445.48 g/mol
LogP1.99
Rot. Bonds17

About 1-propyl-3-[3-[4-[3-(propylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride

1-propyl-3-[3-[4-[3-(propylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride (PubChem CID 46867934) has the molecular formula C18H42Cl2N6O2 and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-propyl-3-[3-[4-[3-(propylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride.

Molecular Properties

Compound Name1-propyl-3-[3-[4-[3-(propylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride
PubChem CID46867934
Molecular FormulaC18H42Cl2N6O2
Molecular Weight445.48 g/mol
Exact Mass444.27
IUPAC Name1-propyl-3-[3-[4-[3-(propylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride
SMILESCCCNC(=O)NCCCNCCCCNCCCNC(=O)NCCC.Cl.Cl
InChIInChI=1S/C18H40N6O2.2ClH/c1-3-9-21-17(25)23-15-7-13-19-11-5-6-12-20-14-8-16-24-18(26)22-10-4-2;;/h19-20H,3-16H2,1-2H3,(H2,21,23,25)(H2,22,24,26);2*1H
InChIKeyRGYCPUKMFSTMNU-UHFFFAOYSA-N
XLogP1.99
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 51.99
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-propyl-3-[3-[4-[3-(propylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride?
The IUPAC name of 1-propyl-3-[3-[4-[3-(propylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride (CID 46867934) is 1-propyl-3-[3-[4-[3-(propylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride.
What is the SMILES notation for 1-propyl-3-[3-[4-[3-(propylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride?
The canonical SMILES for 1-propyl-3-[3-[4-[3-(propylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride is CCCNC(=O)NCCCNCCCCNCCCNC(=O)NCCC.Cl.Cl.
What is the InChIKey of 1-propyl-3-[3-[4-[3-(propylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride?
The InChIKey is RGYCPUKMFSTMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N6O2.2ClH/c1-3-9-21-17(25)23-15-7-13-19-11-5-6-12-20-14-8-16-24-18(26)22-10-4-2;;/h19-20H,3-16H2,1-2H3,(H2,21,23,25)(H2,22,24,26);2*1H.
What are the key properties of 1-propyl-3-[3-[4-[3-(propylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride?
1-propyl-3-[3-[4-[3-(propylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride has a molecular weight of 445.48 g/mol, XLogP of 1.99, 17 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-[3-[4-[3-(propylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride is sourced from PubChem (CID 46867934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).