1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid

C16H31F3N6O4 — CID 44613836

IUPAC1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)NC(C)C(=O)N1CCNCCNCCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H30N6O2.C2HF3O2/c1-3-18-14(22)19-12(2)13(21)20-10-8-16-6-4-15-5-7-17-9-11-20;3-2(4,5)1(6)7/h12,15-17H,3-11H2,1-2H3,(H2,18,19,22);(H,6,7)
InChIKeyVSQYIRMJDNKNFJ-UHFFFAOYSA-N
MW428.46 g/mol
LogP-1.06
Rot. Bonds3

About 1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid

1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44613836) has the molecular formula C16H31F3N6O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is 1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID44613836
Molecular FormulaC16H31F3N6O4
Molecular Weight428.46 g/mol
Exact Mass428.24
IUPAC Name1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)NC(C)C(=O)N1CCNCCNCCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H30N6O2.C2HF3O2/c1-3-18-14(22)19-12(2)13(21)20-10-8-16-6-4-15-5-7-17-9-11-20;3-2(4,5)1(6)7/h12,15-17H,3-11H2,1-2H3,(H2,18,19,22);(H,6,7)
InChIKeyVSQYIRMJDNKNFJ-UHFFFAOYSA-N
XLogP-1.06
TPSA134.83 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 5-1.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

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(2R,5S)-2-(tert-Butyl)-3,5-dimethylimidazolidin-4-one 2,2,2-trifluoroacetate
CID 44190958
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1-(2-Aminoethyl)-3-[2-[di(propan-2-yl)amino]ethyl]urea;2,2,2-trifluoroacetic acid
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2-(Ethylcarbamoylamino)-2-methylpropanamide;2,2,2-trifluoroacetic acid
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(2R)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 23656139
(2R,5R)-2-(tert-Butyl)-3,5-dimethylimidazolidin-4-one 2,2,2-trifluoroacetate
CID 25228670
1,3-Bis[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid
CID 44613835
(2S,5R)-2-(tert-Butyl)-3,5-dimethylimidazolidin-4-one 2,2,2-trifluoroacetate
CID 46197824
2-[[2-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetyl]amino]acetic acid
CID 61607322
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CID 61607614

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid (CID 44613836) is 1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid is CCNC(=O)NC(C)C(=O)N1CCNCCNCCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is VSQYIRMJDNKNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N6O2.C2HF3O2/c1-3-18-14(22)19-12(2)13(21)20-10-8-16-6-4-15-5-7-17-9-11-20;3-2(4,5)1(6)7/h12,15-17H,3-11H2,1-2H3,(H2,18,19,22);(H,6,7).
What are the key properties of 1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid?
1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 428.46 g/mol, XLogP of -1.06, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44613836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).