N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide

C14H21N3O3 — CID 77039288

IUPACN-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C(N)=NO)C(C)C)cc1
InChIInChI=1S/C14H21N3O3/c1-4-20-11-7-5-10(6-8-11)14(18)16-12(9(2)3)13(15)17-19/h5-9,12,19H,4H2,1-3H3,(H2,15,17)(H,16,18)
InChIKeyKIMNUDVNIANSRZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.59
Rot. Bonds6

About N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide

N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide (PubChem CID 77039288) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide
PubChem CID77039288
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C(N)=NO)C(C)C)cc1
InChIInChI=1S/C14H21N3O3/c1-4-20-11-7-5-10(6-8-11)14(18)16-12(9(2)3)13(15)17-19/h5-9,12,19H,4H2,1-3H3,(H2,15,17)(H,16,18)
InChIKeyKIMNUDVNIANSRZ-UHFFFAOYSA-N
XLogP1.59
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567179
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567266
4-ethoxy-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78856899
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119943039
4-ethoxy-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51148985
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892113
4-ethoxy-N-[1-(1-methoxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 42988135
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892114
4-ethoxy-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119433829
N-[(2R)-butan-2-yl]-4-ethoxybenzamide
CID 721844
N-[(2R)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 26918649

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide?
The IUPAC name of N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide (CID 77039288) is N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide.
What is the SMILES notation for N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide?
The canonical SMILES for N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(C(N)=NO)C(C)C)cc1.
What is the InChIKey of N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide?
The InChIKey is KIMNUDVNIANSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-20-11-7-5-10(6-8-11)14(18)16-12(9(2)3)13(15)17-19/h5-9,12,19H,4H2,1-3H3,(H2,15,17)(H,16,18).
What are the key properties of N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide?
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide has a molecular weight of 279.34 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide is sourced from PubChem (CID 77039288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).