1-(1-adamantyl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea

C18H23N3O3 — CID 3610020

IUPAC1-(1-adamantyl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea
SMILESO=C(NN=Cc1ccc(O)cc1O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23N3O3/c22-15-2-1-14(16(23)6-15)10-19-21-17(24)20-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,10-13,22-23H,3-5,7-9H2,(H2,20,21,24)
InChIKeySSLWUPTVSNXTNB-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.70
Rot. Bonds3

About 1-(1-adamantyl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea

1-(1-adamantyl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea (PubChem CID 3610020) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea
PubChem CID3610020
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name1-(1-adamantyl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea
SMILESO=C(NN=Cc1ccc(O)cc1O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23N3O3/c22-15-2-1-14(16(23)6-15)10-19-21-17(24)20-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,10-13,22-23H,3-5,7-9H2,(H2,20,21,24)
InChIKeySSLWUPTVSNXTNB-UHFFFAOYSA-N
XLogP2.70
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea
CID 135549795
1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea
CID 3777262
1-(1-adamantyl)-3-[(2,4-dichlorophenyl)methylideneamino]urea
CID 4001984
1-(1-adamantyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
CID 135492235
1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea
CID 4247069
1-(1-adamantyl)-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
CID 136810432
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]oxamide
CID 135576680
1-(1-adamantyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136716051
1-(1-adamantyl)-3-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]urea
CID 3787120
1-(1-adamantyl)-3-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]urea
CID 135492227
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanediamide
CID 135648812
N,N'-bis[(2,4-dihydroxyphenyl)methylideneamino]octanediamide
CID 4632012

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea (CID 3610020) is 1-(1-adamantyl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea is O=C(NN=Cc1ccc(O)cc1O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea?
The InChIKey is SSLWUPTVSNXTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c22-15-2-1-14(16(23)6-15)10-19-21-17(24)20-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,10-13,22-23H,3-5,7-9H2,(H2,20,21,24).
What are the key properties of 1-(1-adamantyl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea?
1-(1-adamantyl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea has a molecular weight of 329.40 g/mol, XLogP of 2.70, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 3610020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).