1-cyclohexyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea

C15H21N3O3 — CID 135616073

IUPAC1-cyclohexyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
SMILESCOc1cc(/C=N/NC(=O)NC2CCCCC2)ccc1O
InChIInChI=1S/C15H21N3O3/c1-21-14-9-11(7-8-13(14)19)10-16-18-15(20)17-12-5-3-2-4-6-12/h7-10,12,19H,2-6H2,1H3,(H2,17,18,20)/b16-10+
InChIKeyBTJABZUUOBHKSX-MHWRWJLKSA-N
MW291.35 g/mol
LogP2.37
Rot. Bonds4

About 1-cyclohexyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea

1-cyclohexyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea (PubChem CID 135616073) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
PubChem CID135616073
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-cyclohexyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
SMILESCOc1cc(/C=N/NC(=O)NC2CCCCC2)ccc1O
InChIInChI=1S/C15H21N3O3/c1-21-14-9-11(7-8-13(14)19)10-16-18-15(20)17-12-5-3-2-4-6-12/h7-10,12,19H,2-6H2,1H3,(H2,17,18,20)/b16-10+
InChIKeyBTJABZUUOBHKSX-MHWRWJLKSA-N
XLogP2.37
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 1-cyclohexyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea?
The IUPAC name of 1-cyclohexyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea (CID 135616073) is 1-cyclohexyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-cyclohexyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea is COc1cc(/C=N/NC(=O)NC2CCCCC2)ccc1O.
What is the InChIKey of 1-cyclohexyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea?
The InChIKey is BTJABZUUOBHKSX-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-21-14-9-11(7-8-13(14)19)10-16-18-15(20)17-12-5-3-2-4-6-12/h7-10,12,19H,2-6H2,1H3,(H2,17,18,20)/b16-10+.
What are the key properties of 1-cyclohexyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea?
1-cyclohexyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea has a molecular weight of 291.35 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 135616073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).