N-[1-(1-adamantyl)ethyl]-N'-(4-aminobenzoyl)oxamide

C21H27N3O3 — CID 108509154

IUPACN-[1-(1-adamantyl)ethyl]-N'-(4-aminobenzoyl)oxamide
SMILESCC(NC(=O)C(=O)NC(=O)c1ccc(N)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N3O3/c1-12(21-9-13-6-14(10-21)8-15(7-13)11-21)23-19(26)20(27)24-18(25)16-2-4-17(22)5-3-16/h2-5,12-15H,6-11,22H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyMACARKRDBLYNAD-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.25
Rot. Bonds3

About N-[1-(1-adamantyl)ethyl]-N'-(4-aminobenzoyl)oxamide

N-[1-(1-adamantyl)ethyl]-N'-(4-aminobenzoyl)oxamide (PubChem CID 108509154) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-N'-(4-aminobenzoyl)oxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-N'-(4-aminobenzoyl)oxamide
PubChem CID108509154
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC NameN-[1-(1-adamantyl)ethyl]-N'-(4-aminobenzoyl)oxamide
SMILESCC(NC(=O)C(=O)NC(=O)c1ccc(N)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N3O3/c1-12(21-9-13-6-14(10-21)8-15(7-13)11-21)23-19(26)20(27)24-18(25)16-2-4-17(22)5-3-16/h2-5,12-15H,6-11,22H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyMACARKRDBLYNAD-UHFFFAOYSA-N
XLogP2.25
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1-adamantyl)ethyl]-4-iodobenzamide
CID 5104352
N-[(1R)-1-(1-adamantyl)ethyl]-4-cyanobenzamide
CID 7689203
N-(4-acetylphenyl)-N'-[1-(1-adamantyl)ethyl]oxamide
CID 108509023
N-[(1S)-1-(1-adamantyl)ethyl]-5-methylthiophene-2-carboxamide
CID 8025209
N-[(1R)-1-(1-adamantyl)ethyl]-4-propan-2-yloxybenzamide
CID 7929555
N-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 7689154
N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide
CID 7331710
N-[1-(1-adamantyl)ethyl]-4-(difluoromethoxy)benzamide
CID 5162241
N-[(1S)-1-(1-adamantyl)ethyl]-4-cyclopentyloxybenzamide
CID 7309799
N-(1-adamantylcarbamoyl)-4-aminobenzamide
CID 108896053
N-[(1R)-1-(1-adamantyl)ethyl]-4-(methylsulfanylmethyl)benzamide
CID 7929515
N-[(1S)-1-(1-adamantyl)ethyl]-4-(difluoromethylsulfonyl)benzamide
CID 7860707

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-N'-(4-aminobenzoyl)oxamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-N'-(4-aminobenzoyl)oxamide (CID 108509154) is N-[1-(1-adamantyl)ethyl]-N'-(4-aminobenzoyl)oxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-N'-(4-aminobenzoyl)oxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-N'-(4-aminobenzoyl)oxamide is CC(NC(=O)C(=O)NC(=O)c1ccc(N)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-N'-(4-aminobenzoyl)oxamide?
The InChIKey is MACARKRDBLYNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-12(21-9-13-6-14(10-21)8-15(7-13)11-21)23-19(26)20(27)24-18(25)16-2-4-17(22)5-3-16/h2-5,12-15H,6-11,22H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of N-[1-(1-adamantyl)ethyl]-N'-(4-aminobenzoyl)oxamide?
N-[1-(1-adamantyl)ethyl]-N'-(4-aminobenzoyl)oxamide has a molecular weight of 369.47 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-N'-(4-aminobenzoyl)oxamide is sourced from PubChem (CID 108509154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).