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

C20H43F3N6O3 — CID 173494904

IUPAC1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[3-(dimethylamino)pentyl]urea;2,2,2-trifluoroacetic acid
SMILESCCC(CCNC(=O)NCCCNCCCCNCCCN)N(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H42N6O.C2HF3O2/c1-4-17(24(2)3)9-16-23-18(25)22-15-8-14-21-12-6-5-11-20-13-7-10-19;3-2(4,5)1(6)7/h17,20-21H,4-16,19H2,1-3H3,(H2,22,23,25);(H,6,7)
InChIKeyFSBOEOAVFXKPHV-UHFFFAOYSA-N
MW472.60 g/mol
LogP1.35
Rot. Bonds17

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

1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[3-(dimethylamino)pentyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 173494904) has the molecular formula C20H43F3N6O3 and a molecular weight of 472.60 g/mol. Its IUPAC name is 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[3-(dimethylamino)pentyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[3-(dimethylamino)pentyl]urea;2,2,2-trifluoroacetic acid
PubChem CID173494904
Molecular FormulaC20H43F3N6O3
Molecular Weight472.60 g/mol
Exact Mass472.33
IUPAC Name1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[3-(dimethylamino)pentyl]urea;2,2,2-trifluoroacetic acid
SMILESCCC(CCNC(=O)NCCCNCCCCNCCCN)N(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H42N6O.C2HF3O2/c1-4-17(24(2)3)9-16-23-18(25)22-15-8-14-21-12-6-5-11-20-13-7-10-19;3-2(4,5)1(6)7/h17,20-21H,4-16,19H2,1-3H3,(H2,22,23,25);(H,6,7)
InChIKeyFSBOEOAVFXKPHV-UHFFFAOYSA-N
XLogP1.35
TPSA131.75 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 51.35
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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Related Compounds

3-(4-Aminocyclohexyl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 68529949
1-(2-Aminoethyl)-3-[2-[di(propan-2-yl)amino]ethyl]urea;2,2,2-trifluoroacetic acid
CID 87451578
3-[4-(3-Aminopropylamino)butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid
CID 87559972
1-[3-[4-(3-Aminopropylamino)butylamino]propyl]-3-octadecylurea;2,2,2-trifluoroethaneperoxoic acid
CID 88098310
1-[3-[4-(3-Aminopropylamino)butylamino]propyl]-3-[2-(dimethylamino)ethyl]urea;2,2,2-trifluoroacetic acid
CID 173200034
1-Methyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid
CID 174864512
1-Ethyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid
CID 174864517
N-methyl-N-piperidin-4-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 175812497
2-[Pentan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258702
2-[Hexan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266365
2-[4-(Dimethylamino)butan-2-ylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266660
2-[Propan-2-yl(5,5,5-trifluoropentylcarbamoyl)amino]acetic acid
CID 113327951

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[3-(dimethylamino)pentyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[3-(dimethylamino)pentyl]urea;2,2,2-trifluoroacetic acid (CID 173494904) is 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[3-(dimethylamino)pentyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[3-(dimethylamino)pentyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[3-(dimethylamino)pentyl]urea;2,2,2-trifluoroacetic acid is CCC(CCNC(=O)NCCCNCCCCNCCCN)N(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[3-(dimethylamino)pentyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is FSBOEOAVFXKPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H42N6O.C2HF3O2/c1-4-17(24(2)3)9-16-23-18(25)22-15-8-14-21-12-6-5-11-20-13-7-10-19;3-2(4,5)1(6)7/h17,20-21H,4-16,19H2,1-3H3,(H2,22,23,25);(H,6,7).
What are the key properties of 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[3-(dimethylamino)pentyl]urea;2,2,2-trifluoroacetic acid?
1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[3-(dimethylamino)pentyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 472.60 g/mol, XLogP of 1.35, 17 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-[3-(dimethylamino)pentyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173494904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).