1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-methyl-3-propan-2-ylurea

C9H20N4O2 — CID 76910975

IUPAC1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)CC(C)C(N)=NO
InChIInChI=1S/C9H20N4O2/c1-6(2)11-9(14)13(4)5-7(3)8(10)12-15/h6-7,15H,5H2,1-4H3,(H2,10,12)(H,11,14)
InChIKeyMNNHIOXLUJOWHI-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.42
Rot. Bonds4

About 1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-methyl-3-propan-2-ylurea

1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-methyl-3-propan-2-ylurea (PubChem CID 76910975) has the molecular formula C9H20N4O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-methyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-methyl-3-propan-2-ylurea
PubChem CID76910975
Molecular FormulaC9H20N4O2
Molecular Weight216.28 g/mol
Exact Mass216.16
IUPAC Name1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)CC(C)C(N)=NO
InChIInChI=1S/C9H20N4O2/c1-6(2)11-9(14)13(4)5-7(3)8(10)12-15/h6-7,15H,5H2,1-4H3,(H2,10,12)(H,11,14)
InChIKeyMNNHIOXLUJOWHI-UHFFFAOYSA-N
XLogP0.42
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.42
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

CID 104858941
CID 104858941
CID 104858943
CID 104858943
CID 104858945
CID 104858945
CID 104858955
CID 104858955
CID 113463055
CID 113463055
CID 58503250
CID 58503250
CID 54988616
CID 54988616
CID 54988667
CID 54988667
CID 54988715
CID 54988715
CID 54991840
CID 54991840
CID 54996771
CID 54996771
CID 54996772
CID 54996772

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-methyl-3-propan-2-ylurea?
The IUPAC name of 1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-methyl-3-propan-2-ylurea (CID 76910975) is 1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-methyl-3-propan-2-ylurea.
What is the SMILES notation for 1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-methyl-3-propan-2-ylurea?
The canonical SMILES for 1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-methyl-3-propan-2-ylurea is CC(C)NC(=O)N(C)CC(C)C(N)=NO.
What is the InChIKey of 1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-methyl-3-propan-2-ylurea?
The InChIKey is MNNHIOXLUJOWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O2/c1-6(2)11-9(14)13(4)5-7(3)8(10)12-15/h6-7,15H,5H2,1-4H3,(H2,10,12)(H,11,14).
What are the key properties of 1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-methyl-3-propan-2-ylurea?
1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-methyl-3-propan-2-ylurea has a molecular weight of 216.28 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-hydroxyimino-2-methylpropyl)-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 76910975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).