N'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide

C21H27N3O5 — CID 108509013

IUPACN'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N3O5/c1-12(21-9-13-5-14(10-21)7-15(6-13)11-21)22-19(25)20(26)23-17-4-3-16(24(27)28)8-18(17)29-2/h3-4,8,12-15H,5-7,9-11H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyQWAMPVHPQPJFAA-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.26
Rot. Bonds5

About N'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide

N'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide (PubChem CID 108509013) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is N'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide.

Molecular Properties

Compound NameN'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide
PubChem CID108509013
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC NameN'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N3O5/c1-12(21-9-13-5-14(10-21)7-15(6-13)11-21)22-19(25)20(26)23-17-4-3-16(24(27)28)8-18(17)29-2/h3-4,8,12-15H,5-7,9-11H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyQWAMPVHPQPJFAA-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
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

(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108842531
N'-butan-2-yl-N-(2-methoxy-4-nitrophenyl)oxamide
CID 108505403
1-adamantylmethyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium
CID 8512236
N-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide
CID 55689590
N-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline
CID 7325101
N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide
CID 7331710
1-[1-(1-adamantyl)ethyl]-3-(2-methoxyphenyl)urea
CID 108866526
N'-(3,5-dimethylphenyl)-N-(2-methoxy-4-nitrophenyl)oxamide
CID 108513035
(2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid
CID 62881546
N'-(2-amino-5-methylphenyl)-N-(2-methoxy-4-nitrophenyl)oxamide
CID 108513088
N'-[1-(1-adamantyl)ethyl]-N-(2-hydroxy-5-methylphenyl)oxamide
CID 108509078
N-(4-tert-butylphenyl)-N'-(2-methoxy-4-nitrophenyl)oxamide
CID 108513014

Frequently Asked Questions

What is the IUPAC name of N'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide?
The IUPAC name of N'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide (CID 108509013) is N'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide.
What is the SMILES notation for N'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide?
The canonical SMILES for N'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide is COc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide?
The InChIKey is QWAMPVHPQPJFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-12(21-9-13-5-14(10-21)7-15(6-13)11-21)22-19(25)20(26)23-17-4-3-16(24(27)28)8-18(17)29-2/h3-4,8,12-15H,5-7,9-11H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide?
N'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide has a molecular weight of 401.46 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide is sourced from PubChem (CID 108509013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).