1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-propan-2-ylurea

C9H20N4O2 — CID 76987840

IUPAC1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)C(C)CC(N)=NO
InChIInChI=1S/C9H20N4O2/c1-6(2)11-9(14)13(4)7(3)5-8(10)12-15/h6-7,15H,5H2,1-4H3,(H2,10,12)(H,11,14)
InChIKeyAQVUERXGRYCGIZ-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.56
Rot. Bonds4

About 1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-propan-2-ylurea

1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-propan-2-ylurea (PubChem CID 76987840) has the molecular formula C9H20N4O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-propan-2-ylurea
PubChem CID76987840
Molecular FormulaC9H20N4O2
Molecular Weight216.28 g/mol
Exact Mass216.16
IUPAC Name1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)C(C)CC(N)=NO
InChIInChI=1S/C9H20N4O2/c1-6(2)11-9(14)13(4)7(3)5-8(10)12-15/h6-7,15H,5H2,1-4H3,(H2,10,12)(H,11,14)
InChIKeyAQVUERXGRYCGIZ-UHFFFAOYSA-N
XLogP0.56
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 ≤ 50.56
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,2-dimethylpropanamide
CID 76987705
1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea
CID 63224229
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylcyclopentanecarboxamide
CID 76987598
N-(4-amino-4-hydroxyiminobutan-2-yl)-2-cyclopropyl-N-methylacetamide
CID 76987659
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-2-methylsulfonylacetamide
CID 77015069
1-(1-amino-1-hydroxyiminopentan-3-yl)-3-propan-2-ylurea
CID 76947908
N-(4-amino-4-hydroxyiminobutan-2-yl)-2-methoxy-N,2-dimethylpropanamide
CID 103022110
1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,4-difluorophenyl)-1-methylurea
CID 76987456
N-(4-amino-4-hydroxyiminobutan-2-yl)-3-cyclopentyl-N-methylpropanamide
CID 76987836
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide
CID 76987704
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiolane-2-carboxamide
CID 77021525
N-(4-amino-4-hydroxyiminobutan-2-yl)propanamide
CID 76934536

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-propan-2-ylurea?
The IUPAC name of 1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-propan-2-ylurea (CID 76987840) is 1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-propan-2-ylurea.
What is the SMILES notation for 1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-propan-2-ylurea?
The canonical SMILES for 1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-propan-2-ylurea is CC(C)NC(=O)N(C)C(C)CC(N)=NO.
What is the InChIKey of 1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-propan-2-ylurea?
The InChIKey is AQVUERXGRYCGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O2/c1-6(2)11-9(14)13(4)7(3)5-8(10)12-15/h6-7,15H,5H2,1-4H3,(H2,10,12)(H,11,14).
What are the key properties of 1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-propan-2-ylurea?
1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-propan-2-ylurea has a molecular weight of 216.28 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 76987840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).