1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea

C18H23N3O2 — CID 3777262

IUPAC1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea
SMILESO=C(NN=Cc1ccc(O)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23N3O2/c22-16-3-1-12(2-4-16)11-19-21-17(23)20-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,11,13-15,22H,5-10H2,(H2,20,21,23)
InChIKeyDEJUNTRBMGIISC-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.99
Rot. Bonds3

About 1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea

1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea (PubChem CID 3777262) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea
PubChem CID3777262
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea
SMILESO=C(NN=Cc1ccc(O)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23N3O2/c22-16-3-1-12(2-4-16)11-19-21-17(23)20-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,11,13-15,22H,5-10H2,(H2,20,21,23)
InChIKeyDEJUNTRBMGIISC-UHFFFAOYSA-N
XLogP2.99
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

1-(1-adamantyl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea
CID 3610020
1-(1-adamantyl)-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea
CID 135549795
1-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 135408538
1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea
CID 5387330
1-(1-adamantyl)-3-[(2,4-dichlorophenyl)methylideneamino]urea
CID 4001984
1-(benzylideneamino)-3-[3-(4-methylphenyl)-1-adamantyl]urea
CID 3363317
1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea
CID 4247069
1-(1-adamantyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
CID 135492235
1-(1-adamantyl)-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
CID 136810432
1-[(4-methoxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea
CID 3505019
1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea
CID 4642225
1-[(E)-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]methylideneamino]-3-aminourea
CID 142437899

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea (CID 3777262) is 1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea is O=C(NN=Cc1ccc(O)cc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea?
The InChIKey is DEJUNTRBMGIISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c22-16-3-1-12(2-4-16)11-19-21-17(23)20-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,11,13-15,22H,5-10H2,(H2,20,21,23).
What are the key properties of 1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea?
1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea has a molecular weight of 313.40 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 3777262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).