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

C17H40Cl2N6O2 — CID 46868077

IUPAC1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea;dihydrochloride
SMILESCCCNC(=O)NCCCNCCCNCCCNC(=O)NCCC.Cl.Cl
InChIInChI=1S/C17H38N6O2.2ClH/c1-3-8-20-16(24)22-14-6-12-18-10-5-11-19-13-7-15-23-17(25)21-9-4-2;;/h18-19H,3-15H2,1-2H3,(H2,20,22,24)(H2,21,23,25);2*1H
InChIKeyZHKXVQYNUAZXMS-UHFFFAOYSA-N
MW431.45 g/mol
LogP1.60
Rot. Bonds16

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

1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea;dihydrochloride (PubChem CID 46868077) has the molecular formula C17H40Cl2N6O2 and a molecular weight of 431.45 g/mol. Its IUPAC name is 1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea;dihydrochloride.

Molecular Properties

Compound Name1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea;dihydrochloride
PubChem CID46868077
Molecular FormulaC17H40Cl2N6O2
Molecular Weight431.45 g/mol
Exact Mass430.26
IUPAC Name1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea;dihydrochloride
SMILESCCCNC(=O)NCCCNCCCNCCCNC(=O)NCCC.Cl.Cl
InChIInChI=1S/C17H38N6O2.2ClH/c1-3-8-20-16(24)22-14-6-12-18-10-5-11-19-13-7-15-23-17(25)21-9-4-2;;/h18-19H,3-15H2,1-2H3,(H2,20,22,24)(H2,21,23,25);2*1H
InChIKeyZHKXVQYNUAZXMS-UHFFFAOYSA-N
XLogP1.60
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 51.60
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-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea;dihydrochloride?
The IUPAC name of 1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea;dihydrochloride (CID 46868077) is 1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea;dihydrochloride.
What is the SMILES notation for 1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea;dihydrochloride?
The canonical SMILES for 1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea;dihydrochloride is CCCNC(=O)NCCCNCCCNCCCNC(=O)NCCC.Cl.Cl.
What is the InChIKey of 1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea;dihydrochloride?
The InChIKey is ZHKXVQYNUAZXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N6O2.2ClH/c1-3-8-20-16(24)22-14-6-12-18-10-5-11-19-13-7-15-23-17(25)21-9-4-2;;/h18-19H,3-15H2,1-2H3,(H2,20,22,24)(H2,21,23,25);2*1H.
What are the key properties of 1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea;dihydrochloride?
1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea;dihydrochloride has a molecular weight of 431.45 g/mol, XLogP of 1.60, 16 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea;dihydrochloride is sourced from PubChem (CID 46868077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).