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

C19H25N3O3 — CID 135549825

IUPAC1-(1-adamantyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
SMILESCOc1cc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1O
InChIInChI=1S/C19H25N3O3/c1-25-17-7-12(2-3-16(17)23)11-20-22-18(24)21-19-8-13-4-14(9-19)6-15(5-13)10-19/h2-3,7,11,13-15,23H,4-6,8-10H2,1H3,(H2,21,22,24)/b20-11+
InChIKeyMVTPRRVVBKTNHH-RGVLZGJSSA-N
MW343.43 g/mol
LogP3.00
Rot. Bonds4

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

1-(1-adamantyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea (PubChem CID 135549825) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
PubChem CID135549825
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-(1-adamantyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
SMILESCOc1cc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1O
InChIInChI=1S/C19H25N3O3/c1-25-17-7-12(2-3-16(17)23)11-20-22-18(24)21-19-8-13-4-14(9-19)6-15(5-13)10-19/h2-3,7,11,13-15,23H,4-6,8-10H2,1H3,(H2,21,22,24)/b20-11+
InChIKeyMVTPRRVVBKTNHH-RGVLZGJSSA-N
XLogP3.00
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.00
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-(1-adamantyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea (CID 135549825) is 1-(1-adamantyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea is COc1cc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1O.
What is the InChIKey of 1-(1-adamantyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea?
The InChIKey is MVTPRRVVBKTNHH-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-25-17-7-12(2-3-16(17)23)11-20-22-18(24)21-19-8-13-4-14(9-19)6-15(5-13)10-19/h2-3,7,11,13-15,23H,4-6,8-10H2,1H3,(H2,21,22,24)/b20-11+.
What are the key properties of 1-(1-adamantyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea?
1-(1-adamantyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea has a molecular weight of 343.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 135549825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).