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

C13H20N4O2 — CID 77038244

IUPAC1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC(C(N)=NO)C(C)C)c1
InChIInChI=1S/C13H20N4O2/c1-8(2)11(12(14)17-19)16-13(18)15-10-6-4-5-9(3)7-10/h4-8,11,19H,1-3H3,(H2,14,17)(H2,15,16,18)
InChIKeyMFBUJQHCOZUFHB-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.89
Rot. Bonds4

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

1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methylphenyl)urea (PubChem CID 77038244) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methylphenyl)urea
PubChem CID77038244
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC(C(N)=NO)C(C)C)c1
InChIInChI=1S/C13H20N4O2/c1-8(2)11(12(14)17-19)16-13(18)15-10-6-4-5-9(3)7-10/h4-8,11,19H,1-3H3,(H2,14,17)(H2,15,16,18)
InChIKeyMFBUJQHCOZUFHB-UHFFFAOYSA-N
XLogP1.89
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-methoxyphenyl)urea
CID 77038240
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide
CID 76925473
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2-(3-methylphenyl)acetamide
CID 77038382
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
2-[(3-methylphenyl)carbamoylamino]-2-phenylacetamide
CID 17438270
(2S)-2-(carbamoylamino)-N-(3-methylphenyl)propanamide
CID 32704805
2-(carbamoylamino)-N-(3-methylphenyl)propanamide
CID 24643360
1-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-(3-methylphenyl)urea
CID 27474756
3-methyl-2-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanamide
CID 86983305
1-hydroxy-3-(3-methylphenyl)urea
CID 10034960
(2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-methylbutanoate
CID 7582097
1-(3-methylphenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
CID 102916197

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methylphenyl)urea?
The IUPAC name of 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methylphenyl)urea (CID 77038244) is 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methylphenyl)urea?
The canonical SMILES for 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methylphenyl)urea is Cc1cccc(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-methylphenyl)urea?
The InChIKey is MFBUJQHCOZUFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-8(2)11(12(14)17-19)16-13(18)15-10-6-4-5-9(3)7-10/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-methylphenyl)urea?
1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methylphenyl)urea has a molecular weight of 264.33 g/mol, XLogP of 1.89, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methylphenyl)urea is sourced from PubChem (CID 77038244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).