2-[3-[bis[2-(methylamino)ethyl]amino]-3-oxopropoxy]ethylcarbamic acid;2,2,2-trifluoroacetic acid

C14H27F3N4O6 — CID 170353810

IUPAC2-[3-[bis[2-(methylamino)ethyl]amino]-3-oxopropoxy]ethylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCNCCN(CCNC)C(=O)CCOCCNC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H26N4O4.C2HF3O2/c1-13-4-7-16(8-5-14-2)11(17)3-9-20-10-6-15-12(18)19;3-2(4,5)1(6)7/h13-15H,3-10H2,1-2H3,(H,18,19);(H,6,7)
InChIKeyOCTZPKFWELQGQY-UHFFFAOYSA-N
MW404.39 g/mol
LogP-0.44
Rot. Bonds12

About 2-[3-[bis[2-(methylamino)ethyl]amino]-3-oxopropoxy]ethylcarbamic acid;2,2,2-trifluoroacetic acid

2-[3-[bis[2-(methylamino)ethyl]amino]-3-oxopropoxy]ethylcarbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 170353810) has the molecular formula C14H27F3N4O6 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[3-[bis[2-(methylamino)ethyl]amino]-3-oxopropoxy]ethylcarbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[bis[2-(methylamino)ethyl]amino]-3-oxopropoxy]ethylcarbamic acid;2,2,2-trifluoroacetic acid
PubChem CID170353810
Molecular FormulaC14H27F3N4O6
Molecular Weight404.39 g/mol
Exact Mass404.19
IUPAC Name2-[3-[bis[2-(methylamino)ethyl]amino]-3-oxopropoxy]ethylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCNCCN(CCNC)C(=O)CCOCCNC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H26N4O4.C2HF3O2/c1-13-4-7-16(8-5-14-2)11(17)3-9-20-10-6-15-12(18)19;3-2(4,5)1(6)7/h13-15H,3-10H2,1-2H3,(H,18,19);(H,6,7)
InChIKeyOCTZPKFWELQGQY-UHFFFAOYSA-N
XLogP-0.44
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
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 2-[3-[bis[2-(methylamino)ethyl]amino]-3-oxopropoxy]ethylcarbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[bis[2-(methylamino)ethyl]amino]-3-oxopropoxy]ethylcarbamic acid;2,2,2-trifluoroacetic acid (CID 170353810) is 2-[3-[bis[2-(methylamino)ethyl]amino]-3-oxopropoxy]ethylcarbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[bis[2-(methylamino)ethyl]amino]-3-oxopropoxy]ethylcarbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[bis[2-(methylamino)ethyl]amino]-3-oxopropoxy]ethylcarbamic acid;2,2,2-trifluoroacetic acid is CNCCN(CCNC)C(=O)CCOCCNC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[bis[2-(methylamino)ethyl]amino]-3-oxopropoxy]ethylcarbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OCTZPKFWELQGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O4.C2HF3O2/c1-13-4-7-16(8-5-14-2)11(17)3-9-20-10-6-15-12(18)19;3-2(4,5)1(6)7/h13-15H,3-10H2,1-2H3,(H,18,19);(H,6,7).
What are the key properties of 2-[3-[bis[2-(methylamino)ethyl]amino]-3-oxopropoxy]ethylcarbamic acid;2,2,2-trifluoroacetic acid?
2-[3-[bis[2-(methylamino)ethyl]amino]-3-oxopropoxy]ethylcarbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 404.39 g/mol, XLogP of -0.44, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis[2-(methylamino)ethyl]amino]-3-oxopropoxy]ethylcarbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170353810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).