N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide

C13H19N3O4 — CID 82988616

IUPACN-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(NCCC(C)O)c1
InChIInChI=1S/C13H19N3O4/c1-3-14-13(18)10-4-5-12(16(19)20)11(8-10)15-7-6-9(2)17/h4-5,8-9,15,17H,3,6-7H2,1-2H3,(H,14,18)
InChIKeyQFNOQIUJYXDQDN-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.53
Rot. Bonds7

About N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide

N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide (PubChem CID 82988616) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide.

Molecular Properties

Compound NameN-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide
PubChem CID82988616
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC NameN-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(NCCC(C)O)c1
InChIInChI=1S/C13H19N3O4/c1-3-14-13(18)10-4-5-12(16(19)20)11(8-10)15-7-6-9(2)17/h4-5,8-9,15,17H,3,6-7H2,1-2H3,(H,14,18)
InChIKeyQFNOQIUJYXDQDN-UHFFFAOYSA-N
XLogP1.53
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.53
H-Bond Donors ≤ 53
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

N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide
CID 82988821
N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide
CID 82990107
3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide
CID 106128772
3-(2-ethoxyethylamino)-N-ethyl-4-nitrobenzamide
CID 82988884
3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide
CID 106170804
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid
CID 82988342
N-ethyl-3-(2-methylpentan-3-ylamino)-4-nitrobenzamide
CID 82989839
3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide
CID 82988820
N-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide
CID 106430353
N-ethyl-3-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82990089
N-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide
CID 82988680

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide?
The IUPAC name of N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide (CID 82988616) is N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide.
What is the SMILES notation for N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide?
The canonical SMILES for N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide is CCNC(=O)c1ccc([N+](=O)[O-])c(NCCC(C)O)c1.
What is the InChIKey of N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide?
The InChIKey is QFNOQIUJYXDQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-3-14-13(18)10-4-5-12(16(19)20)11(8-10)15-7-6-9(2)17/h4-5,8-9,15,17H,3,6-7H2,1-2H3,(H,14,18).
What are the key properties of N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide?
N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide has a molecular weight of 281.31 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide is sourced from PubChem (CID 82988616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).