N'-[(E)-(4-nitrophenyl)methylideneamino]adamantane-1-carboximidamide

C18H22N4O2 — CID 56693486

IUPACN'-[(E)-(4-nitrophenyl)methylideneamino]adamantane-1-carboximidamide
SMILESN/C(=N\N=C\c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22N4O2/c19-17(18-8-13-5-14(9-18)7-15(6-13)10-18)21-20-11-12-1-3-16(4-2-12)22(23)24/h1-4,11,13-15H,5-10H2,(H2,19,21)/b20-11+
InChIKeyUZFDTIZJGPJZTI-RGVLZGJSSA-N
MW326.40 g/mol
LogP3.50
Rot. Bonds4

About N'-[(E)-(4-nitrophenyl)methylideneamino]adamantane-1-carboximidamide

N'-[(E)-(4-nitrophenyl)methylideneamino]adamantane-1-carboximidamide (PubChem CID 56693486) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N'-[(E)-(4-nitrophenyl)methylideneamino]adamantane-1-carboximidamide.

Molecular Properties

Compound NameN'-[(E)-(4-nitrophenyl)methylideneamino]adamantane-1-carboximidamide
PubChem CID56693486
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN'-[(E)-(4-nitrophenyl)methylideneamino]adamantane-1-carboximidamide
SMILESN/C(=N\N=C\c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22N4O2/c19-17(18-8-13-5-14(9-18)7-15(6-13)10-18)21-20-11-12-1-3-16(4-2-12)22(23)24/h1-4,11,13-15H,5-10H2,(H2,19,21)/b20-11+
InChIKeyUZFDTIZJGPJZTI-RGVLZGJSSA-N
XLogP3.50
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,6R)-N-[(Z)-(4-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 6990543
1-nitro-2-[(Z)-(4-nitrophenyl)methylideneamino]guanidine
CID 6765521
methyl N'-[(Z)-(4-nitrophenyl)methylideneamino]carbamimidothioate
CID 6511843
N'-[(4-nitrophenyl)methylideneamino]benzenecarboximidamide
CID 70171064
1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea
CID 4642225
1-(4-nitrophenyl)-N-[[(1S,8S)-3-tricyclo[4.3.1.13,8]undecanyl]methyl]methanimine
CID 98137043
(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955
N-[5-(1-adamantyl)-2-methoxyphenyl]-1-(4-nitrophenyl)methanimine
CID 15999229
2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137184938
(E)-N-[(E)-(4-methylphenyl)methylideneamino]-1-(4-nitrophenyl)ethanimine
CID 139599982
2-[(2E)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135698438
2-[2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172983981

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(4-nitrophenyl)methylideneamino]adamantane-1-carboximidamide?
The IUPAC name of N'-[(E)-(4-nitrophenyl)methylideneamino]adamantane-1-carboximidamide (CID 56693486) is N'-[(E)-(4-nitrophenyl)methylideneamino]adamantane-1-carboximidamide.
What is the SMILES notation for N'-[(E)-(4-nitrophenyl)methylideneamino]adamantane-1-carboximidamide?
The canonical SMILES for N'-[(E)-(4-nitrophenyl)methylideneamino]adamantane-1-carboximidamide is N/C(=N\N=C\c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-[(E)-(4-nitrophenyl)methylideneamino]adamantane-1-carboximidamide?
The InChIKey is UZFDTIZJGPJZTI-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H22N4O2/c19-17(18-8-13-5-14(9-18)7-15(6-13)10-18)21-20-11-12-1-3-16(4-2-12)22(23)24/h1-4,11,13-15H,5-10H2,(H2,19,21)/b20-11+.
What are the key properties of N'-[(E)-(4-nitrophenyl)methylideneamino]adamantane-1-carboximidamide?
N'-[(E)-(4-nitrophenyl)methylideneamino]adamantane-1-carboximidamide has a molecular weight of 326.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(4-nitrophenyl)methylideneamino]adamantane-1-carboximidamide is sourced from PubChem (CID 56693486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).