1-[(E)-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]methylideneamino]-3-aminourea

C25H28N4O2 — CID 142437899

IUPAC1-[(E)-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]methylideneamino]-3-aminourea
SMILESNNC(=O)N/N=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIInChI=1S/C25H28N4O2/c26-28-25(31)29-27-14-15-1-3-18(4-2-15)23(19-5-7-22(30)8-6-19)24-20-10-16-9-17(12-20)13-21(24)11-16/h1-8,14,16-17,20-21,30H,9-13,26H2,(H2,28,29,31)/b24-23-,27-14+
InChIKeyKOEUDLKYHKZNKS-ONRRKFKZSA-N
MW416.53 g/mol
LogP4.16
Rot. Bonds4

About 1-[(E)-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]methylideneamino]-3-aminourea

1-[(E)-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]methylideneamino]-3-aminourea (PubChem CID 142437899) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[(E)-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]methylideneamino]-3-aminourea.

Molecular Properties

Compound Name1-[(E)-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]methylideneamino]-3-aminourea
PubChem CID142437899
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name1-[(E)-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]methylideneamino]-3-aminourea
SMILESNNC(=O)N/N=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIInChI=1S/C25H28N4O2/c26-28-25(31)29-27-14-15-1-3-18(4-2-15)23(19-5-7-22(30)8-6-19)24-20-10-16-9-17(12-20)13-21(24)11-16/h1-8,14,16-17,20-21,30H,9-13,26H2,(H2,28,29,31)/b24-23-,27-14+
InChIKeyKOEUDLKYHKZNKS-ONRRKFKZSA-N
XLogP4.16
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 135408538
1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea
CID 3777262
1-amino-3-[(E)-(4-chlorophenyl)methylideneamino]urea
CID 88822075
(E)-3-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]-N-hydroxy-N-propan-2-ylprop-2-enamide
CID 142437940
4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide;methanol
CID 139076899
4-amino-N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 136742442
1-amino-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]urea
CID 131985079
1-amino-3-[(Z)-(3-hydroxyphenyl)methylideneamino]urea
CID 5380313
4-N-hydroxy-1-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 135883029
(E)-3-[4-[(E)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
CID 142437871
4-hydroxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 789070
N,N'-bis[(Z)-(4-hydroxyphenyl)methylideneamino]butanediamide
CID 136704221

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]methylideneamino]-3-aminourea?
The IUPAC name of 1-[(E)-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]methylideneamino]-3-aminourea (CID 142437899) is 1-[(E)-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]methylideneamino]-3-aminourea.
What is the SMILES notation for 1-[(E)-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]methylideneamino]-3-aminourea?
The canonical SMILES for 1-[(E)-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]methylideneamino]-3-aminourea is NNC(=O)N/N=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1.
What is the InChIKey of 1-[(E)-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]methylideneamino]-3-aminourea?
The InChIKey is KOEUDLKYHKZNKS-ONRRKFKZSA-N. The full InChI is InChI=1S/C25H28N4O2/c26-28-25(31)29-27-14-15-1-3-18(4-2-15)23(19-5-7-22(30)8-6-19)24-20-10-16-9-17(12-20)13-21(24)11-16/h1-8,14,16-17,20-21,30H,9-13,26H2,(H2,28,29,31)/b24-23-,27-14+.
What are the key properties of 1-[(E)-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]methylideneamino]-3-aminourea?
1-[(E)-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]methylideneamino]-3-aminourea has a molecular weight of 416.53 g/mol, XLogP of 4.16, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]methylideneamino]-3-aminourea is sourced from PubChem (CID 142437899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).