1-(1-adamantyl)-3-[1-(4-nitrophenyl)ethylideneamino]urea

C19H24N4O3 — CID 3503647

IUPAC1-(1-adamantyl)-3-[1-(4-nitrophenyl)ethylideneamino]urea
SMILESCC(=NNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H24N4O3/c1-12(16-2-4-17(5-3-16)23(25)26)21-22-18(24)20-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-11H2,1H3,(H2,20,22,24)
InChIKeyNVAAIRCICNJFKY-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.59
Rot. Bonds4

About 1-(1-adamantyl)-3-[1-(4-nitrophenyl)ethylideneamino]urea

1-(1-adamantyl)-3-[1-(4-nitrophenyl)ethylideneamino]urea (PubChem CID 3503647) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[1-(4-nitrophenyl)ethylideneamino]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[1-(4-nitrophenyl)ethylideneamino]urea
PubChem CID3503647
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name1-(1-adamantyl)-3-[1-(4-nitrophenyl)ethylideneamino]urea
SMILESCC(=NNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H24N4O3/c1-12(16-2-4-17(5-3-16)23(25)26)21-22-18(24)20-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-11H2,1H3,(H2,20,22,24)
InChIKeyNVAAIRCICNJFKY-UHFFFAOYSA-N
XLogP3.59
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
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-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 5044458
N-[(E)-1-(3-nitrophenyl)ethylideneamino]adamantane-1-carboxamide
CID 18528037
N,N'-bis[1-(4-nitrophenyl)ethylideneamino]decanediamide
CID 4631654
N,N'-bis[1-(4-nitrophenyl)ethylideneamino]nonanediamide
CID 4631339
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]adamantane-1-carboxamide
CID 136776131
N-[(Z)-1-(4-iodophenyl)ethylideneamino]-4-nitrobenzamide
CID 9014822
4-chloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 5396833
1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea
CID 4642225
N-(1-adamantyl)-2-(4-nitrophenoxy)acetamide
CID 4212692
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309
2-(4-nitrophenoxy)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
CID 3480695

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[1-(4-nitrophenyl)ethylideneamino]urea?
The IUPAC name of 1-(1-adamantyl)-3-[1-(4-nitrophenyl)ethylideneamino]urea (CID 3503647) is 1-(1-adamantyl)-3-[1-(4-nitrophenyl)ethylideneamino]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[1-(4-nitrophenyl)ethylideneamino]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[1-(4-nitrophenyl)ethylideneamino]urea is CC(=NNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[1-(4-nitrophenyl)ethylideneamino]urea?
The InChIKey is NVAAIRCICNJFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-12(16-2-4-17(5-3-16)23(25)26)21-22-18(24)20-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-11H2,1H3,(H2,20,22,24).
What are the key properties of 1-(1-adamantyl)-3-[1-(4-nitrophenyl)ethylideneamino]urea?
1-(1-adamantyl)-3-[1-(4-nitrophenyl)ethylideneamino]urea has a molecular weight of 356.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[1-(4-nitrophenyl)ethylideneamino]urea is sourced from PubChem (CID 3503647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).