N-(1-adamantyl)-3-(4-amino-3-nitrophenyl)propanamide

C19H25N3O3 — CID 19038183

IUPACN-(1-adamantyl)-3-(4-amino-3-nitrophenyl)propanamide
SMILESNc1ccc(CCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O3/c20-16-3-1-12(8-17(16)22(24)25)2-4-18(23)21-19-9-13-5-14(10-19)7-15(6-13)11-19/h1,3,8,13-15H,2,4-7,9-11,20H2,(H,21,23)
InChIKeyRTDXMHYIMMSOOR-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.19
Rot. Bonds5

About N-(1-adamantyl)-3-(4-amino-3-nitrophenyl)propanamide

N-(1-adamantyl)-3-(4-amino-3-nitrophenyl)propanamide (PubChem CID 19038183) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-(1-adamantyl)-3-(4-amino-3-nitrophenyl)propanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-(4-amino-3-nitrophenyl)propanamide
PubChem CID19038183
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC NameN-(1-adamantyl)-3-(4-amino-3-nitrophenyl)propanamide
SMILESNc1ccc(CCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O3/c20-16-3-1-12(8-17(16)22(24)25)2-4-18(23)21-19-9-13-5-14(10-19)7-15(6-13)11-19/h1,3,8,13-15H,2,4-7,9-11,20H2,(H,21,23)
InChIKeyRTDXMHYIMMSOOR-UHFFFAOYSA-N
XLogP3.19
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid
CID 119181033
[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471389
N-(1-adamantyl)-2-(2-nitrophenyl)acetamide
CID 27650254
N-(1-adamantyl)-2-(4-nitrophenoxy)acetamide
CID 4212692
N-(1-adamantyl)-4-(4-nitroanilino)butanamide
CID 29198313
[2-(1-adamantylamino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523196
4-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26909849
[2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4299354
[2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
CID 23768505
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781483
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-(4-amino-3-nitrophenyl)propanamide?
The IUPAC name of N-(1-adamantyl)-3-(4-amino-3-nitrophenyl)propanamide (CID 19038183) is N-(1-adamantyl)-3-(4-amino-3-nitrophenyl)propanamide.
What is the SMILES notation for N-(1-adamantyl)-3-(4-amino-3-nitrophenyl)propanamide?
The canonical SMILES for N-(1-adamantyl)-3-(4-amino-3-nitrophenyl)propanamide is Nc1ccc(CCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-adamantyl)-3-(4-amino-3-nitrophenyl)propanamide?
The InChIKey is RTDXMHYIMMSOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c20-16-3-1-12(8-17(16)22(24)25)2-4-18(23)21-19-9-13-5-14(10-19)7-15(6-13)11-19/h1,3,8,13-15H,2,4-7,9-11,20H2,(H,21,23).
What are the key properties of N-(1-adamantyl)-3-(4-amino-3-nitrophenyl)propanamide?
N-(1-adamantyl)-3-(4-amino-3-nitrophenyl)propanamide has a molecular weight of 343.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-(4-amino-3-nitrophenyl)propanamide is sourced from PubChem (CID 19038183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).