N-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide

C12H18N4O3 — CID 47282818

IUPACN-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide
SMILESCCC(C)NC(=O)CCNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H18N4O3/c1-3-9(2)15-12(17)6-7-13-11-5-4-10(8-14-11)16(18)19/h4-5,8-9H,3,6-7H2,1-2H3,(H,13,14)(H,15,17)
InChIKeyJZABAMANRNBORS-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.71
Rot. Bonds7

About N-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide

N-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide (PubChem CID 47282818) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide
PubChem CID47282818
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC NameN-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide
SMILESCCC(C)NC(=O)CCNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H18N4O3/c1-3-9(2)15-12(17)6-7-13-11-5-4-10(8-14-11)16(18)19/h4-5,8-9H,3,6-7H2,1-2H3,(H,13,14)(H,15,17)
InChIKeyJZABAMANRNBORS-UHFFFAOYSA-N
XLogP1.71
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.71
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

6-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-N,N-dimethylpyridine-3-carboxamide
CID 78956162
3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide
CID 62508465
N-butan-2-yl-3-(3-nitroanilino)propanamide
CID 54893739
3-methyl-2-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid
CID 82032786
N-butan-2-yl-3-(pyrazin-2-ylamino)propanamide
CID 60964838
N-methyl-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 16960192
N-[3-(butan-2-ylamino)-3-oxopropyl]-6-(ethylamino)pyridine-3-carboxamide
CID 62177054
N-butan-2-yl-2-(4-nitrophenoxy)acetamide
CID 4810367
5-nitro-N-pentan-3-ylpyridin-2-amine
CID 43079595
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;hydrochloride
CID 141044426
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;trihydrochloride
CID 141018206
2-[(5-nitro-2-pyridinyl)amino]acetic acid
CID 3798682

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide?
The IUPAC name of N-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide (CID 47282818) is N-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide is CCC(C)NC(=O)CCNc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of N-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide?
The InChIKey is JZABAMANRNBORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-3-9(2)15-12(17)6-7-13-11-5-4-10(8-14-11)16(18)19/h4-5,8-9H,3,6-7H2,1-2H3,(H,13,14)(H,15,17).
What are the key properties of N-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide?
N-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide has a molecular weight of 266.30 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[(5-nitro-2-pyridinyl)amino]propanamide is sourced from PubChem (CID 47282818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).