1-(2-amino-2-hydroxyiminoethyl)-1-propan-2-yl-3-propylurea

C9H20N4O2 — CID 77038006

IUPAC1-(2-amino-2-hydroxyiminoethyl)-1-propan-2-yl-3-propylurea
SMILESCCCNC(=O)N(CC(N)=NO)C(C)C
InChIInChI=1S/C9H20N4O2/c1-4-5-11-9(14)13(7(2)3)6-8(10)12-15/h7,15H,4-6H2,1-3H3,(H2,10,12)(H,11,14)
InChIKeySVDBZCSLDKWWMW-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.56
Rot. Bonds5

About 1-(2-amino-2-hydroxyiminoethyl)-1-propan-2-yl-3-propylurea

1-(2-amino-2-hydroxyiminoethyl)-1-propan-2-yl-3-propylurea (PubChem CID 77038006) has the molecular formula C9H20N4O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(2-amino-2-hydroxyiminoethyl)-1-propan-2-yl-3-propylurea.

Molecular Properties

Compound Name1-(2-amino-2-hydroxyiminoethyl)-1-propan-2-yl-3-propylurea
PubChem CID77038006
Molecular FormulaC9H20N4O2
Molecular Weight216.28 g/mol
Exact Mass216.16
IUPAC Name1-(2-amino-2-hydroxyiminoethyl)-1-propan-2-yl-3-propylurea
SMILESCCCNC(=O)N(CC(N)=NO)C(C)C
InChIInChI=1S/C9H20N4O2/c1-4-5-11-9(14)13(7(2)3)6-8(10)12-15/h7,15H,4-6H2,1-3H3,(H2,10,12)(H,11,14)
InChIKeySVDBZCSLDKWWMW-UHFFFAOYSA-N
XLogP0.56
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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

1-(2-amino-2-hydroxyiminoethyl)-3-butyl-1-propan-2-ylurea
CID 77038065
N-(2-amino-2-hydroxyiminoethyl)-N-propan-2-yloctanamide
CID 77044667
N-(2-amino-2-hydroxyiminoethyl)-2-methylsulfanyl-N-propan-2-ylacetamide
CID 77038056
2-methylpropanoic acid;1-propan-2-yl-1,3-dipropylurea
CID 88699422
1-propan-2-yl-1-prop-2-enyl-3-propylurea
CID 115585837
N-(2-amino-2-hydroxyiminoethyl)-3-ethoxy-N-propan-2-ylpropanamide
CID 77037878
(2S)-4-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839189
N-(2-amino-2-hydroxyiminoethyl)-4-butyl-N-propan-2-ylcyclohexane-1-carboxamide
CID 77038182
1-(2-amino-2-hydroxyiminoethyl)-3-butyl-1-cyclopentylurea
CID 77044727
N-(2-amino-2-hydroxyiminoethyl)-4-fluoro-N-propan-2-ylbenzamide
CID 77044558
N-(2-amino-2-hydroxyiminoethyl)-2,4,6-trifluoro-N-propan-2-ylbenzamide
CID 77056038
2-[acetyl(propan-2-yl)amino]-N-propylacetamide
CID 113158097

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-hydroxyiminoethyl)-1-propan-2-yl-3-propylurea?
The IUPAC name of 1-(2-amino-2-hydroxyiminoethyl)-1-propan-2-yl-3-propylurea (CID 77038006) is 1-(2-amino-2-hydroxyiminoethyl)-1-propan-2-yl-3-propylurea.
What is the SMILES notation for 1-(2-amino-2-hydroxyiminoethyl)-1-propan-2-yl-3-propylurea?
The canonical SMILES for 1-(2-amino-2-hydroxyiminoethyl)-1-propan-2-yl-3-propylurea is CCCNC(=O)N(CC(N)=NO)C(C)C.
What is the InChIKey of 1-(2-amino-2-hydroxyiminoethyl)-1-propan-2-yl-3-propylurea?
The InChIKey is SVDBZCSLDKWWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O2/c1-4-5-11-9(14)13(7(2)3)6-8(10)12-15/h7,15H,4-6H2,1-3H3,(H2,10,12)(H,11,14).
What are the key properties of 1-(2-amino-2-hydroxyiminoethyl)-1-propan-2-yl-3-propylurea?
1-(2-amino-2-hydroxyiminoethyl)-1-propan-2-yl-3-propylurea has a molecular weight of 216.28 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-hydroxyiminoethyl)-1-propan-2-yl-3-propylurea is sourced from PubChem (CID 77038006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).