N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide

C18H25N3O3 — CID 16962798

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide
SMILESCC(NC(=O)CCNc1ccccc1[N+](=O)[O-])C1CC2CCC1C2
InChIInChI=1S/C18H25N3O3/c1-12(15-11-13-6-7-14(15)10-13)20-18(22)8-9-19-16-4-2-3-5-17(16)21(23)24/h2-5,12-15,19H,6-11H2,1H3,(H,20,22)
InChIKeyIBGINNXHWXVVID-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.34
Rot. Bonds7

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide (PubChem CID 16962798) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide
PubChem CID16962798
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide
SMILESCC(NC(=O)CCNc1ccccc1[N+](=O)[O-])C1CC2CCC1C2
InChIInChI=1S/C18H25N3O3/c1-12(15-11-13-6-7-14(15)10-13)20-18(22)8-9-19-16-4-2-3-5-17(16)21(23)24/h2-5,12-15,19H,6-11H2,1H3,(H,20,22)
InChIKeyIBGINNXHWXVVID-UHFFFAOYSA-N
XLogP3.34
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752046
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752047
N-[(1S)-1-(1-adamantyl)ethyl]-3-(2-nitroanilino)propanamide
CID 42033141
2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid
CID 119213261
N-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]-2-chlorobenzamide
CID 4834741
3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid
CID 119169891
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 4770962
N-[2-(2-nitroanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 42925036
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137773
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137772
N-(1-amino-4-methylpentan-2-yl)-3-(2-nitroanilino)propanamide
CID 119586024

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide (CID 16962798) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide is CC(NC(=O)CCNc1ccccc1[N+](=O)[O-])C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide?
The InChIKey is IBGINNXHWXVVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12(15-11-13-6-7-14(15)10-13)20-18(22)8-9-19-16-4-2-3-5-17(16)21(23)24/h2-5,12-15,19H,6-11H2,1H3,(H,20,22).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide has a molecular weight of 331.42 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 16962798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).