1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-benzyl-1-methylurea

C13H20N4O2 — CID 107654469

IUPAC1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-benzyl-1-methylurea
SMILESCC(CN(C)C(=O)NCc1ccccc1)/C(N)=N/O
InChIInChI=1S/C13H20N4O2/c1-10(12(14)16-19)9-17(2)13(18)15-8-11-6-4-3-5-7-11/h3-7,10,19H,8-9H2,1-2H3,(H2,14,16)(H,15,18)
InChIKeyFUUWUSARYZSIQE-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.21
Rot. Bonds5

About 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-benzyl-1-methylurea

1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-benzyl-1-methylurea (PubChem CID 107654469) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-benzyl-1-methylurea.

Molecular Properties

Compound Name1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-benzyl-1-methylurea
PubChem CID107654469
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-benzyl-1-methylurea
SMILESCC(CN(C)C(=O)NCc1ccccc1)/C(N)=N/O
InChIInChI=1S/C13H20N4O2/c1-10(12(14)16-19)9-17(2)13(18)15-8-11-6-4-3-5-7-11/h3-7,10,19H,8-9H2,1-2H3,(H2,14,16)(H,15,18)
InChIKeyFUUWUSARYZSIQE-UHFFFAOYSA-N
XLogP1.21
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.21
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

3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
3-[(4-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 106900482
1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea
CID 54991791
2-methyl-3-[methyl-[(3-methylphenyl)methylcarbamoyl]amino]propanoic acid
CID 55007666
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-2-(3-hydroxyphenyl)-N-methylacetamide
CID 54991694
2-[benzylcarbamoyl(2-methylpropyl)amino]acetamide
CID 107653133
3-[(2-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 64694951
3-benzyl-1-hydroxy-1-methylurea
CID 22900753
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-phenylpropanamide
CID 55102577
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-3-(2-methylphenyl)propanamide
CID 76941574
1-[[2-(aminomethyl)phenyl]methyl]-3-benzyl-1-methylurea
CID 107653273

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-benzyl-1-methylurea?
The IUPAC name of 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-benzyl-1-methylurea (CID 107654469) is 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-benzyl-1-methylurea.
What is the SMILES notation for 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-benzyl-1-methylurea?
The canonical SMILES for 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-benzyl-1-methylurea is CC(CN(C)C(=O)NCc1ccccc1)/C(N)=N/O.
What is the InChIKey of 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-benzyl-1-methylurea?
The InChIKey is FUUWUSARYZSIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-10(12(14)16-19)9-17(2)13(18)15-8-11-6-4-3-5-7-11/h3-7,10,19H,8-9H2,1-2H3,(H2,14,16)(H,15,18).
What are the key properties of 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-benzyl-1-methylurea?
1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-benzyl-1-methylurea has a molecular weight of 264.33 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-benzyl-1-methylurea is sourced from PubChem (CID 107654469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).