acetic acid;1-[(3-carbamimidoylphenyl)methyl]-3-(2-fluorophenyl)urea

C17H19FN4O3 — CID 155858791

IUPACacetic acid;1-[(3-carbamimidoylphenyl)methyl]-3-(2-fluorophenyl)urea
SMILESCC(=O)O.[H]/N=C(\N)c1cccc(CNC(=O)Nc2ccccc2F)c1
InChIInChI=1S/C15H15FN4O.C2H4O2/c16-12-6-1-2-7-13(12)20-15(21)19-9-10-4-3-5-11(8-10)14(17)18;1-2(3)4/h1-8H,9H2,(H3,17,18)(H2,19,20,21);1H3,(H,3,4)
InChIKeyUKYBPMASHRKFPS-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.52
Rot. Bonds4

About acetic acid;1-[(3-carbamimidoylphenyl)methyl]-3-(2-fluorophenyl)urea

acetic acid;1-[(3-carbamimidoylphenyl)methyl]-3-(2-fluorophenyl)urea (PubChem CID 155858791) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is acetic acid;1-[(3-carbamimidoylphenyl)methyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Nameacetic acid;1-[(3-carbamimidoylphenyl)methyl]-3-(2-fluorophenyl)urea
PubChem CID155858791
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Nameacetic acid;1-[(3-carbamimidoylphenyl)methyl]-3-(2-fluorophenyl)urea
SMILESCC(=O)O.[H]/N=C(\N)c1cccc(CNC(=O)Nc2ccccc2F)c1
InChIInChI=1S/C15H15FN4O.C2H4O2/c16-12-6-1-2-7-13(12)20-15(21)19-9-10-4-3-5-11(8-10)14(17)18;1-2(3)4/h1-8H,9H2,(H3,17,18)(H2,19,20,21);1H3,(H,3,4)
InChIKeyUKYBPMASHRKFPS-UHFFFAOYSA-N
XLogP2.52
TPSA128.30 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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

1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea
CID 107654630
1-[(3,5-dimethoxyphenyl)methyl]-3-(2-fluorophenyl)urea
CID 23938828
2-[(3-fluorophenyl)methylcarbamoylamino]benzamide
CID 108898547
3-[(tert-butylamino)methyl]benzenecarboximidamide
CID 163795813
N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide
CID 79152751
1-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-3-(2-fluorophenyl)urea
CID 66914239
N'-(4-carbamimidoylphenyl)-N-[(3-phenylphenyl)methyl]propanediamide
CID 59110661
1-(2-aminophenyl)-3-benzylurea
CID 86135193
1-(2-fluorophenyl)-3-[3-(methylaminomethyl)phenyl]urea
CID 43602491
3-(benzylcarbamoylamino)-N-(2-fluorophenyl)propanamide
CID 17473263
2-(benzylamino)-6-fluorobenzenecarboximidamide
CID 82253404
1-benzyl-3-(5-bromo-2-fluorophenyl)urea
CID 103658658

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[(3-carbamimidoylphenyl)methyl]-3-(2-fluorophenyl)urea?
The IUPAC name of acetic acid;1-[(3-carbamimidoylphenyl)methyl]-3-(2-fluorophenyl)urea (CID 155858791) is acetic acid;1-[(3-carbamimidoylphenyl)methyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for acetic acid;1-[(3-carbamimidoylphenyl)methyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for acetic acid;1-[(3-carbamimidoylphenyl)methyl]-3-(2-fluorophenyl)urea is CC(=O)O.[H]/N=C(\N)c1cccc(CNC(=O)Nc2ccccc2F)c1.
What is the InChIKey of acetic acid;1-[(3-carbamimidoylphenyl)methyl]-3-(2-fluorophenyl)urea?
The InChIKey is UKYBPMASHRKFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O.C2H4O2/c16-12-6-1-2-7-13(12)20-15(21)19-9-10-4-3-5-11(8-10)14(17)18;1-2(3)4/h1-8H,9H2,(H3,17,18)(H2,19,20,21);1H3,(H,3,4).
What are the key properties of acetic acid;1-[(3-carbamimidoylphenyl)methyl]-3-(2-fluorophenyl)urea?
acetic acid;1-[(3-carbamimidoylphenyl)methyl]-3-(2-fluorophenyl)urea has a molecular weight of 346.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[(3-carbamimidoylphenyl)methyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 155858791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).