1-(4-amino-4-hydroxyiminobutyl)-3-(4-methylphenyl)urea

C12H18N4O2 — CID 76953357

IUPAC1-(4-amino-4-hydroxyiminobutyl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCCC(N)=NO)cc1
InChIInChI=1S/C12H18N4O2/c1-9-4-6-10(7-5-9)15-12(17)14-8-2-3-11(13)16-18/h4-7,18H,2-3,8H2,1H3,(H2,13,16)(H2,14,15,17)
InChIKeyBVEVDOHSDYIODS-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.64
Rot. Bonds5

About 1-(4-amino-4-hydroxyiminobutyl)-3-(4-methylphenyl)urea

1-(4-amino-4-hydroxyiminobutyl)-3-(4-methylphenyl)urea (PubChem CID 76953357) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-(4-amino-4-hydroxyiminobutyl)-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-(4-amino-4-hydroxyiminobutyl)-3-(4-methylphenyl)urea
PubChem CID76953357
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name1-(4-amino-4-hydroxyiminobutyl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCCC(N)=NO)cc1
InChIInChI=1S/C12H18N4O2/c1-9-4-6-10(7-5-9)15-12(17)14-8-2-3-11(13)16-18/h4-7,18H,2-3,8H2,1H3,(H2,13,16)(H2,14,15,17)
InChIKeyBVEVDOHSDYIODS-UHFFFAOYSA-N
XLogP1.64
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hydroxyiminobutyl)-4-methylbenzamide
CID 76947565
N'-hydroxy-4-(4-methylanilino)butanimidamide
CID 77025485
1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(3,5-dichlorophenyl)urea
CID 107654487
1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
CID 47103513
1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride
CID 163284843
1-(4-methylphenyl)-3-(3-sulfamoylpropyl)urea
CID 61131417
1-(3-amino-3-hydroxyiminopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 76953073
1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(2-chlorophenyl)urea
CID 55102310
N-[2-[(4-amino-4-hydroxyiminobutyl)amino]ethyl]-4-methylbenzamide
CID 77027007
N-[(4Z)-4-amino-4-hydroxyiminobutyl]-2-(2,5-dimethylphenyl)acetamide
CID 55102069
1-[2-(methylamino)ethyl]-3-(4-methylphenyl)urea
CID 62659113
1-[3-(diethylamino)propyl]-3-(4-methylphenyl)urea
CID 4604027

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-4-hydroxyiminobutyl)-3-(4-methylphenyl)urea?
The IUPAC name of 1-(4-amino-4-hydroxyiminobutyl)-3-(4-methylphenyl)urea (CID 76953357) is 1-(4-amino-4-hydroxyiminobutyl)-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-(4-amino-4-hydroxyiminobutyl)-3-(4-methylphenyl)urea?
The canonical SMILES for 1-(4-amino-4-hydroxyiminobutyl)-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NCCCC(N)=NO)cc1.
What is the InChIKey of 1-(4-amino-4-hydroxyiminobutyl)-3-(4-methylphenyl)urea?
The InChIKey is BVEVDOHSDYIODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-9-4-6-10(7-5-9)15-12(17)14-8-2-3-11(13)16-18/h4-7,18H,2-3,8H2,1H3,(H2,13,16)(H2,14,15,17).
What are the key properties of 1-(4-amino-4-hydroxyiminobutyl)-3-(4-methylphenyl)urea?
1-(4-amino-4-hydroxyiminobutyl)-3-(4-methylphenyl)urea has a molecular weight of 250.30 g/mol, XLogP of 1.64, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-4-hydroxyiminobutyl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 76953357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).