[[3-(1-adamantyl)-4-hydroxy-5-methoxyphenyl]methylideneamino]urea

C19H25N3O3 — CID 168533163

IUPAC[[3-(1-adamantyl)-4-hydroxy-5-methoxyphenyl]methylideneamino]urea
SMILESCOc1cc(C=NNC(N)=O)cc(C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C19H25N3O3/c1-25-16-6-14(10-21-22-18(20)24)5-15(17(16)23)19-7-11-2-12(8-19)4-13(3-11)9-19/h5-6,10-13,23H,2-4,7-9H2,1H3,(H3,20,22,24)
InChIKeyNGWDCGNVPADDLQ-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.87
Rot. Bonds4

About [[3-(1-adamantyl)-4-hydroxy-5-methoxyphenyl]methylideneamino]urea

[[3-(1-adamantyl)-4-hydroxy-5-methoxyphenyl]methylideneamino]urea (PubChem CID 168533163) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is [[3-(1-adamantyl)-4-hydroxy-5-methoxyphenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-(1-adamantyl)-4-hydroxy-5-methoxyphenyl]methylideneamino]urea
PubChem CID168533163
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name[[3-(1-adamantyl)-4-hydroxy-5-methoxyphenyl]methylideneamino]urea
SMILESCOc1cc(C=NNC(N)=O)cc(C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C19H25N3O3/c1-25-16-6-14(10-21-22-18(20)24)5-15(17(16)23)19-7-11-2-12(8-19)4-13(3-11)9-19/h5-6,10-13,23H,2-4,7-9H2,1H3,(H3,20,22,24)
InChIKeyNGWDCGNVPADDLQ-UHFFFAOYSA-N
XLogP2.87
TPSA96.94 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 ≤ 52.87
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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Related Compounds

[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
2-(1-adamantyl)-4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-methoxyphenol
CID 168630315
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-N'-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 135646994
[(Z)-[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylideneamino]urea
CID 8971861
methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate
CID 67591566
[(Z)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]urea
CID 110539433
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide
CID 135579888
[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]urea
CID 136727835
[[5-(1-adamantyl)-2-hydroxyphenyl]methylideneamino]urea
CID 168533127
[(Z)-[5-(1-adamantyl)-2-hydroxyphenyl]methylideneamino]urea
CID 137026944
N-[4-(1-adamantyl)phenyl]-2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 126014359
[(Z)-(4,5-dimethoxy-2-methylphenyl)methylideneamino]urea
CID 124643941

Frequently Asked Questions

What is the IUPAC name of [[3-(1-adamantyl)-4-hydroxy-5-methoxyphenyl]methylideneamino]urea?
The IUPAC name of [[3-(1-adamantyl)-4-hydroxy-5-methoxyphenyl]methylideneamino]urea (CID 168533163) is [[3-(1-adamantyl)-4-hydroxy-5-methoxyphenyl]methylideneamino]urea.
What is the SMILES notation for [[3-(1-adamantyl)-4-hydroxy-5-methoxyphenyl]methylideneamino]urea?
The canonical SMILES for [[3-(1-adamantyl)-4-hydroxy-5-methoxyphenyl]methylideneamino]urea is COc1cc(C=NNC(N)=O)cc(C23CC4CC(CC(C4)C2)C3)c1O.
What is the InChIKey of [[3-(1-adamantyl)-4-hydroxy-5-methoxyphenyl]methylideneamino]urea?
The InChIKey is NGWDCGNVPADDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-25-16-6-14(10-21-22-18(20)24)5-15(17(16)23)19-7-11-2-12(8-19)4-13(3-11)9-19/h5-6,10-13,23H,2-4,7-9H2,1H3,(H3,20,22,24).
What are the key properties of [[3-(1-adamantyl)-4-hydroxy-5-methoxyphenyl]methylideneamino]urea?
[[3-(1-adamantyl)-4-hydroxy-5-methoxyphenyl]methylideneamino]urea has a molecular weight of 343.43 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(1-adamantyl)-4-hydroxy-5-methoxyphenyl]methylideneamino]urea is sourced from PubChem (CID 168533163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).