1-benzyl-3-(6-methanehydrazonoylnaphthalen-2-yl)urea;2,2,2-trifluoroacetic acid

C21H19F3N4O3 — CID 70058150

IUPAC1-benzyl-3-(6-methanehydrazonoylnaphthalen-2-yl)urea;2,2,2-trifluoroacetic acid
SMILESNN=Cc1ccc2cc(NC(=O)NCc3ccccc3)ccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N4O.C2HF3O2/c20-22-13-15-6-7-17-11-18(9-8-16(17)10-15)23-19(24)21-12-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-11,13H,12,20H2,(H2,21,23,24);(H,6,7)
InChIKeyHNAWACFBQYQKEC-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.09
Rot. Bonds4

About 1-benzyl-3-(6-methanehydrazonoylnaphthalen-2-yl)urea;2,2,2-trifluoroacetic acid

1-benzyl-3-(6-methanehydrazonoylnaphthalen-2-yl)urea;2,2,2-trifluoroacetic acid (PubChem CID 70058150) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 1-benzyl-3-(6-methanehydrazonoylnaphthalen-2-yl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-3-(6-methanehydrazonoylnaphthalen-2-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID70058150
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name1-benzyl-3-(6-methanehydrazonoylnaphthalen-2-yl)urea;2,2,2-trifluoroacetic acid
SMILESNN=Cc1ccc2cc(NC(=O)NCc3ccccc3)ccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N4O.C2HF3O2/c20-22-13-15-6-7-17-11-18(9-8-16(17)10-15)23-19(24)21-12-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-11,13H,12,20H2,(H2,21,23,24);(H,6,7)
InChIKeyHNAWACFBQYQKEC-UHFFFAOYSA-N
XLogP4.09
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-benzyl-3-(6-methanehydrazonoylnaphthalen-2-yl)urea;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
1-(4-anilinophenyl)-3-benzylurea
CID 24664594
1-naphthalen-2-yl-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 78871810
4-methanehydrazonoyl-N-[[2-(3-methanehydrazonoylphenyl)phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 172763814
1-[6-(methylamino)naphthalen-2-yl]-3-(pyridin-4-ylmethyl)urea
CID 21454522
1-benzyl-3-[4-(methanesulfonamido)phenyl]urea
CID 32521055
1-benzyl-3-(9H-carbazol-3-yl)urea
CID 118398507
1-[3-(3-aminopropyl)phenyl]-3-benzylurea
CID 107654561
N-(benzylcarbamoyl)-2,2,2-trifluoroacetamide
CID 71671968
1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3514022
1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea
CID 107654630
2-amino-N-naphthalen-2-yl-3-phenylpropanamide
CID 577793

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(6-methanehydrazonoylnaphthalen-2-yl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-3-(6-methanehydrazonoylnaphthalen-2-yl)urea;2,2,2-trifluoroacetic acid (CID 70058150) is 1-benzyl-3-(6-methanehydrazonoylnaphthalen-2-yl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-3-(6-methanehydrazonoylnaphthalen-2-yl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-3-(6-methanehydrazonoylnaphthalen-2-yl)urea;2,2,2-trifluoroacetic acid is NN=Cc1ccc2cc(NC(=O)NCc3ccccc3)ccc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-benzyl-3-(6-methanehydrazonoylnaphthalen-2-yl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is HNAWACFBQYQKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O.C2HF3O2/c20-22-13-15-6-7-17-11-18(9-8-16(17)10-15)23-19(24)21-12-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-11,13H,12,20H2,(H2,21,23,24);(H,6,7).
What are the key properties of 1-benzyl-3-(6-methanehydrazonoylnaphthalen-2-yl)urea;2,2,2-trifluoroacetic acid?
1-benzyl-3-(6-methanehydrazonoylnaphthalen-2-yl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 432.40 g/mol, XLogP of 4.09, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(6-methanehydrazonoylnaphthalen-2-yl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70058150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).