[(E)-[(E)-1-(1-hydroxycyclohexyl)-3-phenylprop-2-enylidene]amino]urea

C16H21N3O2 — CID 5338692

IUPAC[(E)-[(E)-1-(1-hydroxycyclohexyl)-3-phenylprop-2-enylidene]amino]urea
SMILESNC(=O)N/N=C(\C=C\c1ccccc1)C1(O)CCCCC1
InChIInChI=1S/C16H21N3O2/c17-15(20)19-18-14(16(21)11-5-2-6-12-16)10-9-13-7-3-1-4-8-13/h1,3-4,7-10,21H,2,5-6,11-12H2,(H3,17,19,20)/b10-9+,18-14+
InChIKeyXWZQRYLKHUIANS-BFHPBESDSA-N
MW287.36 g/mol
LogP2.42
Rot. Bonds4

About [(E)-[(E)-1-(1-hydroxycyclohexyl)-3-phenylprop-2-enylidene]amino]urea

[(E)-[(E)-1-(1-hydroxycyclohexyl)-3-phenylprop-2-enylidene]amino]urea (PubChem CID 5338692) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is [(E)-[(E)-1-(1-hydroxycyclohexyl)-3-phenylprop-2-enylidene]amino]urea.

Molecular Properties

Compound Name[(E)-[(E)-1-(1-hydroxycyclohexyl)-3-phenylprop-2-enylidene]amino]urea
PubChem CID5338692
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name[(E)-[(E)-1-(1-hydroxycyclohexyl)-3-phenylprop-2-enylidene]amino]urea
SMILESNC(=O)N/N=C(\C=C\c1ccccc1)C1(O)CCCCC1
InChIInChI=1S/C16H21N3O2/c17-15(20)19-18-14(16(21)11-5-2-6-12-16)10-9-13-7-3-1-4-8-13/h1,3-4,7-10,21H,2,5-6,11-12H2,(H3,17,19,20)/b10-9+,18-14+
InChIKeyXWZQRYLKHUIANS-BFHPBESDSA-N
XLogP2.42
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 [(E)-[(E)-1-(1-hydroxycyclohexyl)-3-phenylprop-2-enylidene]amino]urea?
The IUPAC name of [(E)-[(E)-1-(1-hydroxycyclohexyl)-3-phenylprop-2-enylidene]amino]urea (CID 5338692) is [(E)-[(E)-1-(1-hydroxycyclohexyl)-3-phenylprop-2-enylidene]amino]urea.
What is the SMILES notation for [(E)-[(E)-1-(1-hydroxycyclohexyl)-3-phenylprop-2-enylidene]amino]urea?
The canonical SMILES for [(E)-[(E)-1-(1-hydroxycyclohexyl)-3-phenylprop-2-enylidene]amino]urea is NC(=O)N/N=C(\C=C\c1ccccc1)C1(O)CCCCC1.
What is the InChIKey of [(E)-[(E)-1-(1-hydroxycyclohexyl)-3-phenylprop-2-enylidene]amino]urea?
The InChIKey is XWZQRYLKHUIANS-BFHPBESDSA-N. The full InChI is InChI=1S/C16H21N3O2/c17-15(20)19-18-14(16(21)11-5-2-6-12-16)10-9-13-7-3-1-4-8-13/h1,3-4,7-10,21H,2,5-6,11-12H2,(H3,17,19,20)/b10-9+,18-14+.
What are the key properties of [(E)-[(E)-1-(1-hydroxycyclohexyl)-3-phenylprop-2-enylidene]amino]urea?
[(E)-[(E)-1-(1-hydroxycyclohexyl)-3-phenylprop-2-enylidene]amino]urea has a molecular weight of 287.36 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(E)-1-(1-hydroxycyclohexyl)-3-phenylprop-2-enylidene]amino]urea is sourced from PubChem (CID 5338692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).