1-(1-amino-1-hydroxyiminopentan-3-yl)-3-propan-2-ylurea

C9H20N4O2 — CID 76947908

IUPAC1-(1-amino-1-hydroxyiminopentan-3-yl)-3-propan-2-ylurea
SMILESCCC(CC(N)=NO)NC(=O)NC(C)C
InChIInChI=1S/C9H20N4O2/c1-4-7(5-8(10)13-15)12-9(14)11-6(2)3/h6-7,15H,4-5H2,1-3H3,(H2,10,13)(H2,11,12,14)
InChIKeyPNMROENAVKXIMY-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.61
Rot. Bonds5

About 1-(1-amino-1-hydroxyiminopentan-3-yl)-3-propan-2-ylurea

1-(1-amino-1-hydroxyiminopentan-3-yl)-3-propan-2-ylurea (PubChem CID 76947908) has the molecular formula C9H20N4O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(1-amino-1-hydroxyiminopentan-3-yl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(1-amino-1-hydroxyiminopentan-3-yl)-3-propan-2-ylurea
PubChem CID76947908
Molecular FormulaC9H20N4O2
Molecular Weight216.28 g/mol
Exact Mass216.16
IUPAC Name1-(1-amino-1-hydroxyiminopentan-3-yl)-3-propan-2-ylurea
SMILESCCC(CC(N)=NO)NC(=O)NC(C)C
InChIInChI=1S/C9H20N4O2/c1-4-7(5-8(10)13-15)12-9(14)11-6(2)3/h6-7,15H,4-5H2,1-3H3,(H2,10,13)(H2,11,12,14)
InChIKeyPNMROENAVKXIMY-UHFFFAOYSA-N
XLogP0.61
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.61
H-Bond Donors ≤ 54
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-(1-amino-1-hydroxyiminopentan-3-yl)-2,2-dimethylbutanamide
CID 76953621
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-2-methoxyacetamide
CID 55208859
N-(1-amino-1-hydroxyiminopentan-3-yl)-2-ethylhexanamide
CID 76947816
N-(1-amino-1-hydroxyiminopentan-3-yl)decanamide
CID 77069122
3-(butan-2-ylamino)-N'-hydroxypentanimidamide
CID 77026652
N-(4-amino-4-hydroxyiminobutan-2-yl)-2-ethylbutanamide
CID 76934679
N-(1-amino-1-hydroxyiminopentan-3-yl)-2,4,5-trimethylfuran-3-carboxamide
CID 77057575
1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-propan-2-ylurea
CID 76987840
N-(1-amino-1-hydroxyiminopentan-3-yl)-4-methylbenzamide
CID 76947753
N-(1-amino-1-hydroxyiminopentan-3-yl)adamantane-1-carboxamide
CID 76947751
N-(4-amino-4-hydroxyiminobutan-2-yl)propanamide
CID 76934536
3-(1,3-dihydroxypropan-2-ylamino)-N'-hydroxypentanimidamide
CID 77065010

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1-hydroxyiminopentan-3-yl)-3-propan-2-ylurea?
The IUPAC name of 1-(1-amino-1-hydroxyiminopentan-3-yl)-3-propan-2-ylurea (CID 76947908) is 1-(1-amino-1-hydroxyiminopentan-3-yl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(1-amino-1-hydroxyiminopentan-3-yl)-3-propan-2-ylurea?
The canonical SMILES for 1-(1-amino-1-hydroxyiminopentan-3-yl)-3-propan-2-ylurea is CCC(CC(N)=NO)NC(=O)NC(C)C.
What is the InChIKey of 1-(1-amino-1-hydroxyiminopentan-3-yl)-3-propan-2-ylurea?
The InChIKey is PNMROENAVKXIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O2/c1-4-7(5-8(10)13-15)12-9(14)11-6(2)3/h6-7,15H,4-5H2,1-3H3,(H2,10,13)(H2,11,12,14).
What are the key properties of 1-(1-amino-1-hydroxyiminopentan-3-yl)-3-propan-2-ylurea?
1-(1-amino-1-hydroxyiminopentan-3-yl)-3-propan-2-ylurea has a molecular weight of 216.28 g/mol, XLogP of 0.61, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-1-hydroxyiminopentan-3-yl)-3-propan-2-ylurea is sourced from PubChem (CID 76947908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).