1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethyl)urea

C16H18N4O2 — CID 134147045

IUPAC1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethyl)urea
SMILESN/C(=N\O)c1ccc(NC(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C16H18N4O2/c17-15(20-22)13-6-8-14(9-7-13)19-16(21)18-11-10-12-4-2-1-3-5-12/h1-9,22H,10-11H2,(H2,17,20)(H2,18,19,21)
InChIKeyJXKAQTGZACRJMM-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.15
Rot. Bonds5

About 1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethyl)urea

1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethyl)urea (PubChem CID 134147045) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethyl)urea
PubChem CID134147045
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethyl)urea
SMILESN/C(=N\O)c1ccc(NC(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C16H18N4O2/c17-15(20-22)13-6-8-14(9-7-13)19-16(21)18-11-10-12-4-2-1-3-5-12/h1-9,22H,10-11H2,(H2,17,20)(H2,18,19,21)
InChIKeyJXKAQTGZACRJMM-UHFFFAOYSA-N
XLogP2.15
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethyl)urea (CID 134147045) is 1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethyl)urea is N/C(=N\O)c1ccc(NC(=O)NCCc2ccccc2)cc1.
What is the InChIKey of 1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethyl)urea?
The InChIKey is JXKAQTGZACRJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c17-15(20-22)13-6-8-14(9-7-13)19-16(21)18-11-10-12-4-2-1-3-5-12/h1-9,22H,10-11H2,(H2,17,20)(H2,18,19,21).
What are the key properties of 1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethyl)urea?
1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethyl)urea has a molecular weight of 298.35 g/mol, XLogP of 2.15, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 134147045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).