1-benzyl-3-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]urea

C15H16N4O2 — CID 107654444

IUPAC1-benzyl-3-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]urea
SMILESN/C(=N/O)c1ccccc1NC(=O)NCc1ccccc1
InChIInChI=1S/C15H16N4O2/c16-14(19-21)12-8-4-5-9-13(12)18-15(20)17-10-11-6-2-1-3-7-11/h1-9,21H,10H2,(H2,16,19)(H2,17,18,20)
InChIKeyCRUOADAGDIOZAT-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.10
Rot. Bonds4

About 1-benzyl-3-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]urea

1-benzyl-3-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]urea (PubChem CID 107654444) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 1-benzyl-3-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]urea
PubChem CID107654444
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name1-benzyl-3-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]urea
SMILESN/C(=N/O)c1ccccc1NC(=O)NCc1ccccc1
InChIInChI=1S/C15H16N4O2/c16-14(19-21)12-8-4-5-9-13(12)18-15(20)17-10-11-6-2-1-3-7-11/h1-9,21H,10H2,(H2,16,19)(H2,17,18,20)
InChIKeyCRUOADAGDIOZAT-UHFFFAOYSA-N
XLogP2.10
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(benzylcarbamoylamino)phenyl]acetamide
CID 51080430
1-(2-aminophenyl)-3-benzylurea
CID 86135193
N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-(2-hydroxyphenyl)acetamide
CID 80723368
N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
CID 139085269
3-(benzylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833448
N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide
CID 77015744
2-[(3-fluorophenyl)methylcarbamoylamino]benzamide
CID 108898547
N-benzyl-2-(phenylcarbamoylamino)benzamide
CID 895604
1-benzyl-3-(2-methylsulfanylphenyl)urea
CID 47125363
1-benzyl-3-[2-(dimethylamino)phenyl]urea
CID 47202175
1-benzyl-3-(2,4-dihydroxyphenyl)urea
CID 69011055
N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920758

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]urea?
The IUPAC name of 1-benzyl-3-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]urea (CID 107654444) is 1-benzyl-3-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]urea?
The canonical SMILES for 1-benzyl-3-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]urea is N/C(=N/O)c1ccccc1NC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]urea?
The InChIKey is CRUOADAGDIOZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c16-14(19-21)12-8-4-5-9-13(12)18-15(20)17-10-11-6-2-1-3-7-11/h1-9,21H,10H2,(H2,16,19)(H2,17,18,20).
What are the key properties of 1-benzyl-3-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]urea?
1-benzyl-3-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]urea has a molecular weight of 284.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]urea is sourced from PubChem (CID 107654444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).