1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea

C12H18N4O2 — CID 63224229

IUPAC1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea
SMILESCC(C/C(N)=N/O)N(C)C(=O)Nc1ccccc1
InChIInChI=1S/C12H18N4O2/c1-9(8-11(13)15-18)16(2)12(17)14-10-6-4-3-5-7-10/h3-7,9,18H,8H2,1-2H3,(H2,13,15)(H,14,17)
InChIKeyORYQHYQONLPZOV-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.68
Rot. Bonds4

About 1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea

1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea (PubChem CID 63224229) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea.

Molecular Properties

Compound Name1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea
PubChem CID63224229
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea
SMILESCC(C/C(N)=N/O)N(C)C(=O)Nc1ccccc1
InChIInChI=1S/C12H18N4O2/c1-9(8-11(13)15-18)16(2)12(17)14-10-6-4-3-5-7-10/h3-7,9,18H,8H2,1-2H3,(H2,13,15)(H,14,17)
InChIKeyORYQHYQONLPZOV-UHFFFAOYSA-N
XLogP1.68
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.68
H-Bond Donors ≤ 53
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

N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide
CID 76987704
1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,4-difluorophenyl)-1-methylurea
CID 76987456
1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-propan-2-ylurea
CID 76987840
ethyl (2R)-2-[methyl(phenylcarbamoyl)amino]propanoate
CID 102002334
(2S)-2-[methyl(phenylcarbamoyl)amino]propanoic acid
CID 71355606
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,2-dimethylpropanamide
CID 76987705
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide
CID 76987759
1-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methoxyphenyl)-1-methylurea
CID 63223281
N-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide
CID 76987839
N-(4-amino-4-hydroxyiminobutan-2-yl)-3-(dimethylamino)-N-methylbenzamide
CID 76987732
1-amino-3-phenyl-1-propan-2-ylurea
CID 174763557

Frequently Asked Questions

What is the IUPAC name of 1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea?
The IUPAC name of 1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea (CID 63224229) is 1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea.
What is the SMILES notation for 1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea?
The canonical SMILES for 1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea is CC(C/C(N)=N/O)N(C)C(=O)Nc1ccccc1.
What is the InChIKey of 1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea?
The InChIKey is ORYQHYQONLPZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-9(8-11(13)15-18)16(2)12(17)14-10-6-4-3-5-7-10/h3-7,9,18H,8H2,1-2H3,(H2,13,15)(H,14,17).
What are the key properties of 1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea?
1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea has a molecular weight of 250.30 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea is sourced from PubChem (CID 63224229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).