1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[2-(dimethylamino)ethyl]urea;2,2,2-trifluoroacetic acid

C17H37F3N6O3 — CID 173200034

IUPAC1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[2-(dimethylamino)ethyl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)NCCCNCCCCNCCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C15H36N6O.C2HF3O2/c1-21(2)14-13-20-15(22)19-12-6-11-18-9-4-3-8-17-10-5-7-16;3-2(4,5)1(6)7/h17-18H,3-14,16H2,1-2H3,(H2,19,20,22);(H,6,7)
InChIKeyMIKJHBPIIQPKFF-UHFFFAOYSA-N
MW430.52 g/mol
LogP0.18
Rot. Bonds15

About 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[2-(dimethylamino)ethyl]urea;2,2,2-trifluoroacetic acid

1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[2-(dimethylamino)ethyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 173200034) has the molecular formula C17H37F3N6O3 and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[2-(dimethylamino)ethyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[2-(dimethylamino)ethyl]urea;2,2,2-trifluoroacetic acid
PubChem CID173200034
Molecular FormulaC17H37F3N6O3
Molecular Weight430.52 g/mol
Exact Mass430.29
IUPAC Name1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[2-(dimethylamino)ethyl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)NCCCNCCCCNCCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C15H36N6O.C2HF3O2/c1-21(2)14-13-20-15(22)19-12-6-11-18-9-4-3-8-17-10-5-7-16;3-2(4,5)1(6)7/h17-18H,3-14,16H2,1-2H3,(H2,19,20,22);(H,6,7)
InChIKeyMIKJHBPIIQPKFF-UHFFFAOYSA-N
XLogP0.18
TPSA131.75 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 50.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[2-(dimethylamino)ethyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[2-(dimethylamino)ethyl]urea;2,2,2-trifluoroacetic acid (CID 173200034) is 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[2-(dimethylamino)ethyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[2-(dimethylamino)ethyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[2-(dimethylamino)ethyl]urea;2,2,2-trifluoroacetic acid is CN(C)CCNC(=O)NCCCNCCCCNCCCN.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[2-(dimethylamino)ethyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is MIKJHBPIIQPKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H36N6O.C2HF3O2/c1-21(2)14-13-20-15(22)19-12-6-11-18-9-4-3-8-17-10-5-7-16;3-2(4,5)1(6)7/h17-18H,3-14,16H2,1-2H3,(H2,19,20,22);(H,6,7).
What are the key properties of 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[2-(dimethylamino)ethyl]urea;2,2,2-trifluoroacetic acid?
1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[2-(dimethylamino)ethyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 430.52 g/mol, XLogP of 0.18, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[2-(dimethylamino)ethyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173200034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).