N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide

C19H24N2O3 — CID 7331710

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide
SMILESC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24N2O3/c1-12(19-9-13-6-14(10-19)8-15(7-13)11-19)20-18(22)16-2-4-17(5-3-16)21(23)24/h2-5,12-15H,6-11H2,1H3,(H,20,22)/t12-,13?,14?,15?,19?/m1/s1
InChIKeyUGWBTBHUVDJFGY-XUXNNNHQSA-N
MW328.41 g/mol
LogP3.93
Rot. Bonds4

About N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide

N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide (PubChem CID 7331710) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide
PubChem CID7331710
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide
SMILESC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24N2O3/c1-12(19-9-13-6-14(10-19)8-15(7-13)11-19)20-18(22)16-2-4-17(5-3-16)21(23)24/h2-5,12-15H,6-11H2,1H3,(H,20,22)/t12-,13?,14?,15?,19?/m1/s1
InChIKeyUGWBTBHUVDJFGY-XUXNNNHQSA-N
XLogP3.93
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate
CID 7065665
N-[1-(1-adamantyl)ethyl]-4-iodobenzamide
CID 5104352
N-[(1R)-1-(1-adamantyl)ethyl]-4-cyanobenzamide
CID 7689203
(E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6162455
1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea
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N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7502158
N-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide
CID 7695383
N-[(1R)-1-(1-adamantyl)ethyl]-4-propan-2-yloxybenzamide
CID 7929555
N-[(1S)-1-(1-adamantyl)ethyl]-4-(difluoromethylsulfonyl)benzamide
CID 7860707
N-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 7319840
N-[1-(1-adamantyl)ethyl]-4-(difluoromethoxy)benzamide
CID 5162241
N-[(1R)-1-(1-adamantyl)ethyl]-5-nitrofuran-2-carboxamide
CID 7269076

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide (CID 7331710) is N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide is C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide?
The InChIKey is UGWBTBHUVDJFGY-XUXNNNHQSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-12(19-9-13-6-14(10-19)8-15(7-13)11-19)20-18(22)16-2-4-17(5-3-16)21(23)24/h2-5,12-15H,6-11H2,1H3,(H,20,22)/t12-,13?,14?,15?,19?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide?
N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide has a molecular weight of 328.41 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 7331710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).