2-chloro-N-[(2-methoxy-2-adamantyl)methyl]-4-nitrobenzamide

C19H23ClN2O4 — CID 90624151

IUPAC2-chloro-N-[(2-methoxy-2-adamantyl)methyl]-4-nitrobenzamide
SMILESCOC1(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H23ClN2O4/c1-26-19(13-5-11-4-12(7-13)8-14(19)6-11)10-21-18(23)16-3-2-15(22(24)25)9-17(16)20/h2-3,9,11-14H,4-8,10H2,1H3,(H,21,23)
InChIKeyWIJTVKGKJNKPJW-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.82
Rot. Bonds5

About 2-chloro-N-[(2-methoxy-2-adamantyl)methyl]-4-nitrobenzamide

2-chloro-N-[(2-methoxy-2-adamantyl)methyl]-4-nitrobenzamide (PubChem CID 90624151) has the molecular formula C19H23ClN2O4 and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-chloro-N-[(2-methoxy-2-adamantyl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2-methoxy-2-adamantyl)methyl]-4-nitrobenzamide
PubChem CID90624151
Molecular FormulaC19H23ClN2O4
Molecular Weight378.86 g/mol
Exact Mass378.13
IUPAC Name2-chloro-N-[(2-methoxy-2-adamantyl)methyl]-4-nitrobenzamide
SMILESCOC1(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H23ClN2O4/c1-26-19(13-5-11-4-12(7-13)8-14(19)6-11)10-21-18(23)16-3-2-15(22(24)25)9-17(16)20/h2-3,9,11-14H,4-8,10H2,1H3,(H,21,23)
InChIKeyWIJTVKGKJNKPJW-UHFFFAOYSA-N
XLogP3.82
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methoxy-2-adamantyl)methyl]-N'-(2-methyl-5-nitrophenyl)oxamide
CID 90624337
2-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4-nitrobenzamide
CID 103801673
2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
CID 103753304
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-nitrobenzamide
CID 115359343
2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide
CID 103742297
2-chloro-N-(3,5-dimethylcyclohexyl)-4-nitrobenzamide
CID 64723347
2,5-dichloro-N-[(2-methyl-2-adamantyl)methyl]benzamide
CID 7471208
2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide
CID 51092469
2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide
CID 79037452
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-methoxy-2-adamantyl)methyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2-methoxy-2-adamantyl)methyl]-4-nitrobenzamide (CID 90624151) is 2-chloro-N-[(2-methoxy-2-adamantyl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2-methoxy-2-adamantyl)methyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2-methoxy-2-adamantyl)methyl]-4-nitrobenzamide is COC1(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-chloro-N-[(2-methoxy-2-adamantyl)methyl]-4-nitrobenzamide?
The InChIKey is WIJTVKGKJNKPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O4/c1-26-19(13-5-11-4-12(7-13)8-14(19)6-11)10-21-18(23)16-3-2-15(22(24)25)9-17(16)20/h2-3,9,11-14H,4-8,10H2,1H3,(H,21,23).
What are the key properties of 2-chloro-N-[(2-methoxy-2-adamantyl)methyl]-4-nitrobenzamide?
2-chloro-N-[(2-methoxy-2-adamantyl)methyl]-4-nitrobenzamide has a molecular weight of 378.86 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-methoxy-2-adamantyl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 90624151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).