1-(2-aminoethyl)-3-[2-[di(propan-2-yl)amino]ethyl]urea;2,2,2-trifluoroacetic acid

C13H27F3N4O3 — CID 87451578

IUPAC1-(2-aminoethyl)-3-[2-[di(propan-2-yl)amino]ethyl]urea;2,2,2-trifluoroacetic acid
SMILESCC(C)N(CCNC(=O)NCCN)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C11H26N4O.C2HF3O2/c1-9(2)15(10(3)4)8-7-14-11(16)13-6-5-12;3-2(4,5)1(6)7/h9-10H,5-8,12H2,1-4H3,(H2,13,14,16);(H,6,7)
InChIKeyWOUHTGQTSYKHJV-UHFFFAOYSA-N
MW344.38 g/mol
LogP1.00
Rot. Bonds7

About 1-(2-aminoethyl)-3-[2-[di(propan-2-yl)amino]ethyl]urea;2,2,2-trifluoroacetic acid

1-(2-aminoethyl)-3-[2-[di(propan-2-yl)amino]ethyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 87451578) has the molecular formula C13H27F3N4O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-[2-[di(propan-2-yl)amino]ethyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-[2-[di(propan-2-yl)amino]ethyl]urea;2,2,2-trifluoroacetic acid
PubChem CID87451578
Molecular FormulaC13H27F3N4O3
Molecular Weight344.38 g/mol
Exact Mass344.20
IUPAC Name1-(2-aminoethyl)-3-[2-[di(propan-2-yl)amino]ethyl]urea;2,2,2-trifluoroacetic acid
SMILESCC(C)N(CCNC(=O)NCCN)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C11H26N4O.C2HF3O2/c1-9(2)15(10(3)4)8-7-14-11(16)13-6-5-12;3-2(4,5)1(6)7/h9-10H,5-8,12H2,1-4H3,(H2,13,14,16);(H,6,7)
InChIKeyWOUHTGQTSYKHJV-UHFFFAOYSA-N
XLogP1.00
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-hydroxyethyl)urea
CID 110894307
(2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 107837851
1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea
CID 4984668
1-(3-aminopropyl)-3-ethylurea;2,2,2-trifluoroacetic acid
CID 87130105
(2R)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
CID 79009736
2-cyclopropyl-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]propanoic acid
CID 61183248
2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 61180979
(2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 107565891
4-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-4-oxobutanoic acid
CID 28745891
3-[2-[di(propan-2-yl)amino]ethylamino]-2-methylpropanoic acid
CID 43538375
N-[2-[di(propan-2-yl)amino]ethyl]-2-methylprop-2-enamide
CID 87732978
N-[2-[di(propan-2-yl)amino]ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924472

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-[2-[di(propan-2-yl)amino]ethyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-aminoethyl)-3-[2-[di(propan-2-yl)amino]ethyl]urea;2,2,2-trifluoroacetic acid (CID 87451578) is 1-(2-aminoethyl)-3-[2-[di(propan-2-yl)amino]ethyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-aminoethyl)-3-[2-[di(propan-2-yl)amino]ethyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-aminoethyl)-3-[2-[di(propan-2-yl)amino]ethyl]urea;2,2,2-trifluoroacetic acid is CC(C)N(CCNC(=O)NCCN)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-aminoethyl)-3-[2-[di(propan-2-yl)amino]ethyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is WOUHTGQTSYKHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N4O.C2HF3O2/c1-9(2)15(10(3)4)8-7-14-11(16)13-6-5-12;3-2(4,5)1(6)7/h9-10H,5-8,12H2,1-4H3,(H2,13,14,16);(H,6,7).
What are the key properties of 1-(2-aminoethyl)-3-[2-[di(propan-2-yl)amino]ethyl]urea;2,2,2-trifluoroacetic acid?
1-(2-aminoethyl)-3-[2-[di(propan-2-yl)amino]ethyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 344.38 g/mol, XLogP of 1.00, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-[2-[di(propan-2-yl)amino]ethyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87451578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).