N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide

C13H19N3O4 — CID 82989906

IUPACN-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
SMILESCCNC(=O)c1ccc(NC(CC)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4/c1-3-10(8-17)15-11-6-5-9(13(18)14-4-2)7-12(11)16(19)20/h5-7,10,15,17H,3-4,8H2,1-2H3,(H,14,18)
InChIKeyCVNFRUHWMHSOMF-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.53
Rot. Bonds7

About N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide

N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide (PubChem CID 82989906) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
PubChem CID82989906
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC NameN-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
SMILESCCNC(=O)c1ccc(NC(CC)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4/c1-3-10(8-17)15-11-6-5-9(13(18)14-4-2)7-12(11)16(19)20/h5-7,10,15,17H,3-4,8H2,1-2H3,(H,14,18)
InChIKeyCVNFRUHWMHSOMF-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

3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide
CID 82988820
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912
N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990993
N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide
CID 82993205
4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide
CID 115644193
4-(1-cyclopropylethylamino)-N-ethyl-3-nitrobenzamide
CID 82990994
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350
N-ethyl-3-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82990089
N-ethyl-3-(2-methylpentan-3-ylamino)-4-nitrobenzamide
CID 82989839
4-[2-(dimethylamino)propylamino]-N-ethyl-3-nitrobenzamide
CID 82991749
4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969779

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide?
The IUPAC name of N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide (CID 82989906) is N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide.
What is the SMILES notation for N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide?
The canonical SMILES for N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide is CCNC(=O)c1ccc(NC(CC)CO)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide?
The InChIKey is CVNFRUHWMHSOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-3-10(8-17)15-11-6-5-9(13(18)14-4-2)7-12(11)16(19)20/h5-7,10,15,17H,3-4,8H2,1-2H3,(H,14,18).
What are the key properties of N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide?
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-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-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide is sourced from PubChem (CID 82989906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).