1-(1-adamantyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea

C19H24N4O5 — CID 135492194

IUPAC1-(1-adamantyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C19H24N4O5/c1-28-16-6-15(23(26)27)5-14(17(16)24)10-20-22-18(25)21-19-7-11-2-12(8-19)4-13(3-11)9-19/h5-6,10-13,24H,2-4,7-9H2,1H3,(H2,21,22,25)/b20-10+
InChIKeyOHSUHRNXRVKYHC-KEBDBYFISA-N
MW388.42 g/mol
LogP2.91
Rot. Bonds5

About 1-(1-adamantyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea

1-(1-adamantyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea (PubChem CID 135492194) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea
PubChem CID135492194
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name1-(1-adamantyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C19H24N4O5/c1-28-16-6-15(23(26)27)5-14(17(16)24)10-20-22-18(25)21-19-7-11-2-12(8-19)4-13(3-11)9-19/h5-6,10-13,24H,2-4,7-9H2,1H3,(H2,21,22,25)/b20-10+
InChIKeyOHSUHRNXRVKYHC-KEBDBYFISA-N
XLogP2.91
TPSA126.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

2-hydroxy-5-nitrobenzaldehyde N-1-adamantylsemicarbazone
CID 135425047
2-methoxy-4-nitro-6-[(E)-(tricyclo[3.3.1.1~3,7~]dec-1-ylimino)methyl]phenol
CID 4478007
1-(1-Adamantyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 3768449
5-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 135704602
4-[(2-hydroxy-3-methoxy-5-nitrobenzylidene)amino]-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 135704620
2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135704632
4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 1577577
N'-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3248896
1-(1-Adamantyl)-3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea
CID 3272851
1-[(2-Hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3558617
1-[(2-Hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 3663075
1-Ethyl-3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea
CID 3893092

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea (CID 135492194) is 1-(1-adamantyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)c1O.
What is the InChIKey of 1-(1-adamantyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea?
The InChIKey is OHSUHRNXRVKYHC-KEBDBYFISA-N. The full InChI is InChI=1S/C19H24N4O5/c1-28-16-6-15(23(26)27)5-14(17(16)24)10-20-22-18(25)21-19-7-11-2-12(8-19)4-13(3-11)9-19/h5-6,10-13,24H,2-4,7-9H2,1H3,(H2,21,22,25)/b20-10+.
What are the key properties of 1-(1-adamantyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea?
1-(1-adamantyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea has a molecular weight of 388.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea is sourced from PubChem (CID 135492194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).