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

C17H38N6O2 — CID 46868078

IUPAC1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea
SMILESCCCNC(=O)NCCCNCCCNCCCNC(=O)NCCC
InChIInChI=1S/C17H38N6O2/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)
InChIKeyHYAGSTMBQSKMSF-UHFFFAOYSA-N
MW358.53 g/mol
LogP0.75
Rot. Bonds16

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

1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea (PubChem CID 46868078) has the molecular formula C17H38N6O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea.

Molecular Properties

Compound Name1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea
PubChem CID46868078
Molecular FormulaC17H38N6O2
Molecular Weight358.53 g/mol
Exact Mass358.31
IUPAC Name1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea
SMILESCCCNC(=O)NCCCNCCCNCCCNC(=O)NCCC
InChIInChI=1S/C17H38N6O2/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)
InChIKeyHYAGSTMBQSKMSF-UHFFFAOYSA-N
XLogP0.75
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 50.75
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?
The IUPAC name of 1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea (CID 46868078) is 1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea.
What is the SMILES notation for 1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea?
The canonical SMILES for 1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea is CCCNC(=O)NCCCNCCCNCCCNC(=O)NCCC.
What is the InChIKey of 1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea?
The InChIKey is HYAGSTMBQSKMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N6O2/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).
What are the key properties of 1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea?
1-propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea has a molecular weight of 358.53 g/mol, XLogP of 0.75, 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 is sourced from PubChem (CID 46868078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).