1-(1-adamantyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea

C18H21Cl2N3O2 — CID 135492235

IUPAC1-(1-adamantyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1cc(Cl)cc(Cl)c1O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21Cl2N3O2/c19-14-4-13(16(24)15(20)5-14)9-21-23-17(25)22-18-6-10-1-11(7-18)3-12(2-10)8-18/h4-5,9-12,24H,1-3,6-8H2,(H2,22,23,25)/b21-9+
InChIKeyREKGLAFOMXAMFK-ZVBGSRNCSA-N
MW382.29 g/mol
LogP4.30
Rot. Bonds3

About 1-(1-adamantyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea

1-(1-adamantyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea (PubChem CID 135492235) has the molecular formula C18H21Cl2N3O2 and a molecular weight of 382.29 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
PubChem CID135492235
Molecular FormulaC18H21Cl2N3O2
Molecular Weight382.29 g/mol
Exact Mass381.10
IUPAC Name1-(1-adamantyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1cc(Cl)cc(Cl)c1O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21Cl2N3O2/c19-14-4-13(16(24)15(20)5-14)9-21-23-17(25)22-18-6-10-1-11(7-18)3-12(2-10)8-18/h4-5,9-12,24H,1-3,6-8H2,(H2,22,23,25)/b21-9+
InChIKeyREKGLAFOMXAMFK-ZVBGSRNCSA-N
XLogP4.30
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
CID 136810432
1-(1-adamantyl)-3-[(2,4-dichlorophenyl)methylideneamino]urea
CID 4001984
1-(1-adamantyl)-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea
CID 135549795
1-(1-adamantyl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea
CID 3610020
1-(1-adamantyl)-3-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]urea
CID 135492227
1-(1-adamantyl)-3-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]urea
CID 3787120
[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
CID 793144
1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea
CID 3777262
1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea
CID 4247069
2-(4-chlorophenyl)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 135531713
3,5-dibromo-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]benzamide
CID 137361735
1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea
CID 4579690

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea (CID 135492235) is 1-(1-adamantyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea is O=C(N/N=C/c1cc(Cl)cc(Cl)c1O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea?
The InChIKey is REKGLAFOMXAMFK-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2/c19-14-4-13(16(24)15(20)5-14)9-21-23-17(25)22-18-6-10-1-11(7-18)3-12(2-10)8-18/h4-5,9-12,24H,1-3,6-8H2,(H2,22,23,25)/b21-9+.
What are the key properties of 1-(1-adamantyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea?
1-(1-adamantyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea has a molecular weight of 382.29 g/mol, XLogP of 4.30, 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-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 135492235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).