N-[(E)-1-(3-nitrophenyl)ethylideneamino]adamantane-1-carboxamide

C19H23N3O3 — CID 18528037

IUPACN-[(E)-1-(3-nitrophenyl)ethylideneamino]adamantane-1-carboxamide
SMILESC/C(=N\NC(=O)C12CC3CC(CC(C3)C1)C2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O3/c1-12(16-3-2-4-17(8-16)22(24)25)20-21-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h2-4,8,13-15H,5-7,9-11H2,1H3,(H,21,23)/b20-12+
InChIKeyFQLYGOOGLXMMJW-UDWIEESQSA-N
MW341.41 g/mol
LogP3.65
Rot. Bonds4

About N-[(E)-1-(3-nitrophenyl)ethylideneamino]adamantane-1-carboxamide

N-[(E)-1-(3-nitrophenyl)ethylideneamino]adamantane-1-carboxamide (PubChem CID 18528037) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-[(E)-1-(3-nitrophenyl)ethylideneamino]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(3-nitrophenyl)ethylideneamino]adamantane-1-carboxamide
PubChem CID18528037
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC NameN-[(E)-1-(3-nitrophenyl)ethylideneamino]adamantane-1-carboxamide
SMILESC/C(=N\NC(=O)C12CC3CC(CC(C3)C1)C2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O3/c1-12(16-3-2-4-17(8-16)22(24)25)20-21-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h2-4,8,13-15H,5-7,9-11H2,1H3,(H,21,23)/b20-12+
InChIKeyFQLYGOOGLXMMJW-UDWIEESQSA-N
XLogP3.65
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
(2R)-N-[1-(3-nitrophenyl)ethylideneamino]spiro[2.3]hexane-2-carboxamide
CID 739731
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]adamantane-1-carboxamide
CID 136776131
[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5391961
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309
2-(4-ethylphenyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 126369200
N-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiophene-2-carboxamide
CID 5402036
1-(1-adamantyl)-3-[1-(4-nitrophenyl)ethylideneamino]urea
CID 3503647
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-4-carboxamide
CID 7124405
4-bromo-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 6067087

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3-nitrophenyl)ethylideneamino]adamantane-1-carboxamide?
The IUPAC name of N-[(E)-1-(3-nitrophenyl)ethylideneamino]adamantane-1-carboxamide (CID 18528037) is N-[(E)-1-(3-nitrophenyl)ethylideneamino]adamantane-1-carboxamide.
What is the SMILES notation for N-[(E)-1-(3-nitrophenyl)ethylideneamino]adamantane-1-carboxamide?
The canonical SMILES for N-[(E)-1-(3-nitrophenyl)ethylideneamino]adamantane-1-carboxamide is C/C(=N\NC(=O)C12CC3CC(CC(C3)C1)C2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-1-(3-nitrophenyl)ethylideneamino]adamantane-1-carboxamide?
The InChIKey is FQLYGOOGLXMMJW-UDWIEESQSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-12(16-3-2-4-17(8-16)22(24)25)20-21-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h2-4,8,13-15H,5-7,9-11H2,1H3,(H,21,23)/b20-12+.
What are the key properties of N-[(E)-1-(3-nitrophenyl)ethylideneamino]adamantane-1-carboxamide?
N-[(E)-1-(3-nitrophenyl)ethylideneamino]adamantane-1-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-nitrophenyl)ethylideneamino]adamantane-1-carboxamide is sourced from PubChem (CID 18528037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).