1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methoxyphenyl)urea

C13H20N4O3 — CID 77038240

IUPAC1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC(C(N)=NO)C(C)C)c1
InChIInChI=1S/C13H20N4O3/c1-8(2)11(12(14)17-19)16-13(18)15-9-5-4-6-10(7-9)20-3/h4-8,11,19H,1-3H3,(H2,14,17)(H2,15,16,18)
InChIKeyLQOQGOOYCPFJJD-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.59
Rot. Bonds5

About 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methoxyphenyl)urea

1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methoxyphenyl)urea (PubChem CID 77038240) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methoxyphenyl)urea
PubChem CID77038240
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC(C(N)=NO)C(C)C)c1
InChIInChI=1S/C13H20N4O3/c1-8(2)11(12(14)17-19)16-13(18)15-9-5-4-6-10(7-9)20-3/h4-8,11,19H,1-3H3,(H2,14,17)(H2,15,16,18)
InChIKeyLQOQGOOYCPFJJD-UHFFFAOYSA-N
XLogP1.59
TPSA108.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.59
H-Bond Donors ≤ 54
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

1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methylphenyl)urea
CID 77038244
1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(3-methoxyphenyl)urea
CID 76934652
(2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid
CID 938942
(2S)-5-amino-2-[(3-methoxyphenyl)carbamoylamino]-5-oxopentanoic acid
CID 61200031
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2-hydroxy-5-methoxybenzamide
CID 77039292
1-(3-methoxyphenyl)-3-(1-phenoxypropan-2-yl)urea
CID 133204314
1-(3-methoxyphenyl)-3-[(1R)-1-phenylpropyl]urea
CID 100746031
(2S)-N-hydroxy-2-[(3-methoxyphenyl)carbamoylamino]-4-methylpentanamide
CID 71584556
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
N-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]acetamide
CID 6467465
4-[(3-methoxyphenyl)carbamoylamino]-N-propan-2-ylbenzamide
CID 17180581
2-[(3-methoxyphenyl)carbamoylamino]pentanedioic acid
CID 61191979

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methoxyphenyl)urea (CID 77038240) is 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC(C(N)=NO)C(C)C)c1.
What is the InChIKey of 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methoxyphenyl)urea?
The InChIKey is LQOQGOOYCPFJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-8(2)11(12(14)17-19)16-13(18)15-9-5-4-6-10(7-9)20-3/h4-8,11,19H,1-3H3,(H2,14,17)(H2,15,16,18).
What are the key properties of 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methoxyphenyl)urea?
1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methoxyphenyl)urea has a molecular weight of 280.33 g/mol, XLogP of 1.59, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 77038240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).