N-(1-adamantyl)-4-(4-nitroanilino)butanamide

C20H27N3O3 — CID 29198313

IUPACN-(1-adamantyl)-4-(4-nitroanilino)butanamide
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27N3O3/c24-19(2-1-7-21-17-3-5-18(6-4-17)23(25)26)22-20-11-14-8-15(12-20)10-16(9-14)13-20/h3-6,14-16,21H,1-2,7-13H2,(H,22,24)
InChIKeyTUUXSCXCFSGJGT-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.87
Rot. Bonds7

About N-(1-adamantyl)-4-(4-nitroanilino)butanamide

N-(1-adamantyl)-4-(4-nitroanilino)butanamide (PubChem CID 29198313) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is N-(1-adamantyl)-4-(4-nitroanilino)butanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-(4-nitroanilino)butanamide
PubChem CID29198313
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC NameN-(1-adamantyl)-4-(4-nitroanilino)butanamide
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27N3O3/c24-19(2-1-7-21-17-3-5-18(6-4-17)23(25)26)22-20-11-14-8-15(12-20)10-16(9-14)13-20/h3-6,14-16,21H,1-2,7-13H2,(H,22,24)
InChIKeyTUUXSCXCFSGJGT-UHFFFAOYSA-N
XLogP3.87
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[3-[2-(4-nitroanilino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 9308931
N-(1-adamantyl)-2-(4-nitrophenoxy)acetamide
CID 4212692
N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797
5-(4-nitroanilino)pentanoic acid
CID 28972234
4-(4-nitroanilino)-N-prop-2-enylbutanamide
CID 29205202
6-(4-nitroanilino)hexanoic acid
CID 15992782
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] adamantane-1-carboxylate
CID 9017889
N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
CID 119407663
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 5044458
N-[2-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride
CID 119611458
1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea
CID 4642225
N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide
CID 55990574

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-(4-nitroanilino)butanamide?
The IUPAC name of N-(1-adamantyl)-4-(4-nitroanilino)butanamide (CID 29198313) is N-(1-adamantyl)-4-(4-nitroanilino)butanamide.
What is the SMILES notation for N-(1-adamantyl)-4-(4-nitroanilino)butanamide?
The canonical SMILES for N-(1-adamantyl)-4-(4-nitroanilino)butanamide is O=C(CCCNc1ccc([N+](=O)[O-])cc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-4-(4-nitroanilino)butanamide?
The InChIKey is TUUXSCXCFSGJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c24-19(2-1-7-21-17-3-5-18(6-4-17)23(25)26)22-20-11-14-8-15(12-20)10-16(9-14)13-20/h3-6,14-16,21H,1-2,7-13H2,(H,22,24).
What are the key properties of N-(1-adamantyl)-4-(4-nitroanilino)butanamide?
N-(1-adamantyl)-4-(4-nitroanilino)butanamide has a molecular weight of 357.45 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-(4-nitroanilino)butanamide is sourced from PubChem (CID 29198313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).