[6-[[2-[4-(aminomethyl)anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamic acid;2,2,2-trifluoroacetic acid

C18H25F3N4O6 — CID 90118595

IUPAC[6-[[2-[4-(aminomethyl)anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamic acid;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(NC(=O)CNC(=O)CCCCCNC(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O4.C2HF3O2/c17-10-12-5-7-13(8-6-12)20-15(22)11-19-14(21)4-2-1-3-9-18-16(23)24;3-2(4,5)1(6)7/h5-8,18H,1-4,9-11,17H2,(H,19,21)(H,20,22)(H,23,24);(H,6,7)
InChIKeyZPMLJZAWZVJSPA-UHFFFAOYSA-N
MW450.41 g/mol
LogP1.66
Rot. Bonds10

About [6-[[2-[4-(aminomethyl)anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamic acid;2,2,2-trifluoroacetic acid

[6-[[2-[4-(aminomethyl)anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 90118595) has the molecular formula C18H25F3N4O6 and a molecular weight of 450.41 g/mol. Its IUPAC name is [6-[[2-[4-(aminomethyl)anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[6-[[2-[4-(aminomethyl)anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamic acid;2,2,2-trifluoroacetic acid
PubChem CID90118595
Molecular FormulaC18H25F3N4O6
Molecular Weight450.41 g/mol
Exact Mass450.17
IUPAC Name[6-[[2-[4-(aminomethyl)anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamic acid;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(NC(=O)CNC(=O)CCCCCNC(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O4.C2HF3O2/c17-10-12-5-7-13(8-6-12)20-15(22)11-19-14(21)4-2-1-3-9-18-16(23)24;3-2(4,5)1(6)7/h5-8,18H,1-4,9-11,17H2,(H,19,21)(H,20,22)(H,23,24);(H,6,7)
InChIKeyZPMLJZAWZVJSPA-UHFFFAOYSA-N
XLogP1.66
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 51.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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 [6-[[2-[4-(aminomethyl)anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of [6-[[2-[4-(aminomethyl)anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamic acid;2,2,2-trifluoroacetic acid (CID 90118595) is [6-[[2-[4-(aminomethyl)anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [6-[[2-[4-(aminomethyl)anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for [6-[[2-[4-(aminomethyl)anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamic acid;2,2,2-trifluoroacetic acid is NCc1ccc(NC(=O)CNC(=O)CCCCCNC(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [6-[[2-[4-(aminomethyl)anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZPMLJZAWZVJSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4.C2HF3O2/c17-10-12-5-7-13(8-6-12)20-15(22)11-19-14(21)4-2-1-3-9-18-16(23)24;3-2(4,5)1(6)7/h5-8,18H,1-4,9-11,17H2,(H,19,21)(H,20,22)(H,23,24);(H,6,7).
What are the key properties of [6-[[2-[4-(aminomethyl)anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamic acid;2,2,2-trifluoroacetic acid?
[6-[[2-[4-(aminomethyl)anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 450.41 g/mol, XLogP of 1.66, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2-[4-(aminomethyl)anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90118595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).