methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid

C15H14F3N3O4 — CID 74763851

IUPACmethyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2cccc(NC(=O)OC)c2c1
InChIInChI=1S/C13H13N3O2.C2HF3O2/c1-18-13(17)16-11-4-2-3-8-5-6-9(12(14)15)7-10(8)11;3-2(4,5)1(6)7/h2-7H,1H3,(H3,14,15)(H,16,17);(H,6,7)
InChIKeyHYQQQIWCEGIBLA-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.94
Rot. Bonds2

About methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid

methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid (PubChem CID 74763851) has the molecular formula C15H14F3N3O4 and a molecular weight of 357.29 g/mol. Its IUPAC name is methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid
PubChem CID74763851
Molecular FormulaC15H14F3N3O4
Molecular Weight357.29 g/mol
Exact Mass357.09
IUPAC Namemethyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2cccc(NC(=O)OC)c2c1
InChIInChI=1S/C13H13N3O2.C2HF3O2/c1-18-13(17)16-11-4-2-3-8-5-6-9(12(14)15)7-10(8)11;3-2(4,5)1(6)7/h2-7H,1H3,(H3,14,15)(H,16,17);(H,6,7)
InChIKeyHYQQQIWCEGIBLA-UHFFFAOYSA-N
XLogP2.94
TPSA125.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-[3-[[4-(aminomethyl)phenyl]carbamoyl]-7-carbamimidoylnaphthalen-1-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 74763879
methyl N-[(7-carbamimidoylnaphthalen-1-yl)methyl]carbamate
CID 74763858
8-(iodoamino)naphthalene-2-carboximidamide
CID 142064804
6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 10278413
ethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid
CID 159826725
methyl N-[5-(methoxycarbonylamino)naphthalen-1-yl]carbamate
CID 4594667
4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87591344
methyl 2-[N-[3-(4-aminophenyl)propyl]-3-carbamimidoylanilino]acetate;bis(2,2,2-trifluoroacetic acid)
CID 21217935
3-(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxyprop-1-enyl 2,2,2-trifluoroacetate
CID 70060767
(2S)-3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569516
(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid
CID 167762216
(2S)-3-(4-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569520

Frequently Asked Questions

What is the IUPAC name of methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid (CID 74763851) is methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2cccc(NC(=O)OC)c2c1.
What is the InChIKey of methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is HYQQQIWCEGIBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2.C2HF3O2/c1-18-13(17)16-11-4-2-3-8-5-6-9(12(14)15)7-10(8)11;3-2(4,5)1(6)7/h2-7H,1H3,(H3,14,15)(H,16,17);(H,6,7).
What are the key properties of methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid?
methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 357.29 g/mol, XLogP of 2.94, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 74763851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).