N-[(2-methoxy-2-adamantyl)methyl]-N'-(2-methyl-5-nitrophenyl)oxamide

C21H27N3O5 — CID 90624337

IUPACN-[(2-methoxy-2-adamantyl)methyl]-N'-(2-methyl-5-nitrophenyl)oxamide
SMILESCOC1(CNC(=O)C(=O)Nc2cc([N+](=O)[O-])ccc2C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H27N3O5/c1-12-3-4-17(24(27)28)10-18(12)23-20(26)19(25)22-11-21(29-2)15-6-13-5-14(8-15)9-16(21)7-13/h3-4,10,13-16H,5-9,11H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyJTBBPZSSJLZGGI-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.80
Rot. Bonds5

About N-[(2-methoxy-2-adamantyl)methyl]-N'-(2-methyl-5-nitrophenyl)oxamide

N-[(2-methoxy-2-adamantyl)methyl]-N'-(2-methyl-5-nitrophenyl)oxamide (PubChem CID 90624337) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[(2-methoxy-2-adamantyl)methyl]-N'-(2-methyl-5-nitrophenyl)oxamide.

Molecular Properties

Compound NameN-[(2-methoxy-2-adamantyl)methyl]-N'-(2-methyl-5-nitrophenyl)oxamide
PubChem CID90624337
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC NameN-[(2-methoxy-2-adamantyl)methyl]-N'-(2-methyl-5-nitrophenyl)oxamide
SMILESCOC1(CNC(=O)C(=O)Nc2cc([N+](=O)[O-])ccc2C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H27N3O5/c1-12-3-4-17(24(27)28)10-18(12)23-20(26)19(25)22-11-21(29-2)15-6-13-5-14(8-15)9-16(21)7-13/h3-4,10,13-16H,5-9,11H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyJTBBPZSSJLZGGI-UHFFFAOYSA-N
XLogP2.80
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-chloro-N-[(2-methoxy-2-adamantyl)methyl]-4-nitrobenzamide
CID 90624151
N-cyclopentyl-N'-(2-methyl-5-nitrophenyl)oxamide
CID 18588885
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-N'-(2-methyl-5-nitrophenyl)oxamide
CID 90535613
N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-N'-(2-methyl-5-nitrophenyl)oxamide
CID 176536965
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea
CID 111437454
N-[(2,5-dimethylfuran-3-yl)methyl]-N'-(2-methyl-5-nitrophenyl)oxamide
CID 90536281
N-[(2-chlorophenyl)methyl]-N'-(2-methyl-5-nitrophenyl)oxamide
CID 18588915
methyl 6-methyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17354869
trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide
CID 2327600
1-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891
N-[2-(dimethylamino)ethyl]-N'-[(2-methoxy-2-adamantyl)methyl]oxamide
CID 90624346

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-2-adamantyl)methyl]-N'-(2-methyl-5-nitrophenyl)oxamide?
The IUPAC name of N-[(2-methoxy-2-adamantyl)methyl]-N'-(2-methyl-5-nitrophenyl)oxamide (CID 90624337) is N-[(2-methoxy-2-adamantyl)methyl]-N'-(2-methyl-5-nitrophenyl)oxamide.
What is the SMILES notation for N-[(2-methoxy-2-adamantyl)methyl]-N'-(2-methyl-5-nitrophenyl)oxamide?
The canonical SMILES for N-[(2-methoxy-2-adamantyl)methyl]-N'-(2-methyl-5-nitrophenyl)oxamide is COC1(CNC(=O)C(=O)Nc2cc([N+](=O)[O-])ccc2C)C2CC3CC(C2)CC1C3.
What is the InChIKey of N-[(2-methoxy-2-adamantyl)methyl]-N'-(2-methyl-5-nitrophenyl)oxamide?
The InChIKey is JTBBPZSSJLZGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-12-3-4-17(24(27)28)10-18(12)23-20(26)19(25)22-11-21(29-2)15-6-13-5-14(8-15)9-16(21)7-13/h3-4,10,13-16H,5-9,11H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-[(2-methoxy-2-adamantyl)methyl]-N'-(2-methyl-5-nitrophenyl)oxamide?
N-[(2-methoxy-2-adamantyl)methyl]-N'-(2-methyl-5-nitrophenyl)oxamide has a molecular weight of 401.46 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-2-adamantyl)methyl]-N'-(2-methyl-5-nitrophenyl)oxamide is sourced from PubChem (CID 90624337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).