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

C18H21Cl2N3O — CID 4001984

IUPAC1-(1-adamantyl)-3-[(2,4-dichlorophenyl)methylideneamino]urea
SMILESO=C(NN=Cc1ccc(Cl)cc1Cl)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21Cl2N3O/c19-15-2-1-14(16(20)6-15)10-21-23-17(24)22-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,10-13H,3-5,7-9H2,(H2,22,23,24)
InChIKeyPDWJPYGYPVGTIK-UHFFFAOYSA-N
MW366.29 g/mol
LogP4.60
Rot. Bonds3

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

1-(1-adamantyl)-3-[(2,4-dichlorophenyl)methylideneamino]urea (PubChem CID 4001984) has the molecular formula C18H21Cl2N3O and a molecular weight of 366.29 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(2,4-dichlorophenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(2,4-dichlorophenyl)methylideneamino]urea
PubChem CID4001984
Molecular FormulaC18H21Cl2N3O
Molecular Weight366.29 g/mol
Exact Mass365.11
IUPAC Name1-(1-adamantyl)-3-[(2,4-dichlorophenyl)methylideneamino]urea
SMILESO=C(NN=Cc1ccc(Cl)cc1Cl)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21Cl2N3O/c19-15-2-1-14(16(20)6-15)10-21-23-17(24)22-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,10-13H,3-5,7-9H2,(H2,22,23,24)
InChIKeyPDWJPYGYPVGTIK-UHFFFAOYSA-N
XLogP4.60
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
CID 135492235
1-(1-adamantyl)-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
CID 136810432
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-[(4-hydroxyphenyl)methylideneamino]urea
CID 3777262
[(2,4-dichlorophenyl)methylideneamino]carbamic acid
CID 70469242
1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea
CID 4247069
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]acetamide
CID 6162520
N,N'-bis[(2,4-dichlorophenyl)methylideneamino]octanediamide
CID 4154213
1-N,4-N-bis[(E)-(2,4-dichlorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 6894297
N-cyclopropyl-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]oxamide
CID 6150186
(1R,6R)-N-[(2,4-dichlorophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 129439417

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(2,4-dichlorophenyl)methylideneamino]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(2,4-dichlorophenyl)methylideneamino]urea (CID 4001984) is 1-(1-adamantyl)-3-[(2,4-dichlorophenyl)methylideneamino]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(2,4-dichlorophenyl)methylideneamino]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(2,4-dichlorophenyl)methylideneamino]urea is O=C(NN=Cc1ccc(Cl)cc1Cl)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(2,4-dichlorophenyl)methylideneamino]urea?
The InChIKey is PDWJPYGYPVGTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O/c19-15-2-1-14(16(20)6-15)10-21-23-17(24)22-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,10-13H,3-5,7-9H2,(H2,22,23,24).
What are the key properties of 1-(1-adamantyl)-3-[(2,4-dichlorophenyl)methylideneamino]urea?
1-(1-adamantyl)-3-[(2,4-dichlorophenyl)methylideneamino]urea has a molecular weight of 366.29 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(2,4-dichlorophenyl)methylideneamino]urea is sourced from PubChem (CID 4001984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).