N-tert-butyl-2-[(5-nitro-2-pyridinyl)amino]propanamide

C12H18N4O3 — CID 112687594

IUPACN-tert-butyl-2-[(5-nitro-2-pyridinyl)amino]propanamide
SMILESCC(Nc1ccc([N+](=O)[O-])cn1)C(=O)NC(C)(C)C
InChIInChI=1S/C12H18N4O3/c1-8(11(17)15-12(2,3)4)14-10-6-5-9(7-13-10)16(18)19/h5-8H,1-4H3,(H,13,14)(H,15,17)
InChIKeyZBBBFKFORMZURT-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.70
Rot. Bonds4

About N-tert-butyl-2-[(5-nitro-2-pyridinyl)amino]propanamide

N-tert-butyl-2-[(5-nitro-2-pyridinyl)amino]propanamide (PubChem CID 112687594) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-tert-butyl-2-[(5-nitro-2-pyridinyl)amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(5-nitro-2-pyridinyl)amino]propanamide
PubChem CID112687594
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC NameN-tert-butyl-2-[(5-nitro-2-pyridinyl)amino]propanamide
SMILESCC(Nc1ccc([N+](=O)[O-])cn1)C(=O)NC(C)(C)C
InChIInChI=1S/C12H18N4O3/c1-8(11(17)15-12(2,3)4)14-10-6-5-9(7-13-10)16(18)19/h5-8H,1-4H3,(H,13,14)(H,15,17)
InChIKeyZBBBFKFORMZURT-UHFFFAOYSA-N
XLogP1.70
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(5-nitro-2-pyridinyl)amino]propanamide
CID 43402589
4-methyl-3-[2-[(5-nitro-2-pyridinyl)amino]propanoylamino]benzoic acid
CID 82032520
5-nitro-N-(1-phenylethyl)pyridin-2-amine
CID 571172
N-[(1R)-1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 30994278
(2R)-N-tert-butyl-2-(4-nitrophenyl)propanamide
CID 966380
3-[(5-nitro-2-pyridinyl)amino]butanamide
CID 115647561
N-tert-butyl-2-(3-nitroanilino)propanamide
CID 115573854
[(1S)-1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl] N-tert-butylcarbamate
CID 175390180
N-[(1R)-1-(4-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 30640632
(1S,2S)-1-(4-fluorophenyl)-2-[(5-nitro-2-pyridinyl)amino]propan-1-ol
CID 95624699
5-nitro-N-pentan-3-ylpyridin-2-amine
CID 43079595
N-methyl-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 16960192

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(5-nitro-2-pyridinyl)amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(5-nitro-2-pyridinyl)amino]propanamide (CID 112687594) is N-tert-butyl-2-[(5-nitro-2-pyridinyl)amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(5-nitro-2-pyridinyl)amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(5-nitro-2-pyridinyl)amino]propanamide is CC(Nc1ccc([N+](=O)[O-])cn1)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[(5-nitro-2-pyridinyl)amino]propanamide?
The InChIKey is ZBBBFKFORMZURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-8(11(17)15-12(2,3)4)14-10-6-5-9(7-13-10)16(18)19/h5-8H,1-4H3,(H,13,14)(H,15,17).
What are the key properties of N-tert-butyl-2-[(5-nitro-2-pyridinyl)amino]propanamide?
N-tert-butyl-2-[(5-nitro-2-pyridinyl)amino]propanamide has a molecular weight of 266.30 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(5-nitro-2-pyridinyl)amino]propanamide is sourced from PubChem (CID 112687594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).