2-[[(3Z)-3-amino-3-hydroxyimino-2-phenylpropyl]amino]ethylurea

C12H19N5O2 — CID 83121817

IUPAC2-[[(3Z)-3-amino-3-hydroxyimino-2-phenylpropyl]amino]ethylurea
SMILESNC(=O)NCCNCC(/C(N)=N/O)c1ccccc1
InChIInChI=1S/C12H19N5O2/c13-11(17-19)10(9-4-2-1-3-5-9)8-15-6-7-16-12(14)18/h1-5,10,15,19H,6-8H2,(H2,13,17)(H3,14,16,18)
InChIKeyKGRVEMDOWVKEPO-UHFFFAOYSA-N
MW265.32 g/mol
LogP-0.23
Rot. Bonds7

About 2-[[(3Z)-3-amino-3-hydroxyimino-2-phenylpropyl]amino]ethylurea

2-[[(3Z)-3-amino-3-hydroxyimino-2-phenylpropyl]amino]ethylurea (PubChem CID 83121817) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-[[(3Z)-3-amino-3-hydroxyimino-2-phenylpropyl]amino]ethylurea.

Molecular Properties

Compound Name2-[[(3Z)-3-amino-3-hydroxyimino-2-phenylpropyl]amino]ethylurea
PubChem CID83121817
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name2-[[(3Z)-3-amino-3-hydroxyimino-2-phenylpropyl]amino]ethylurea
SMILESNC(=O)NCCNCC(/C(N)=N/O)c1ccccc1
InChIInChI=1S/C12H19N5O2/c13-11(17-19)10(9-4-2-1-3-5-9)8-15-6-7-16-12(14)18/h1-5,10,15,19H,6-8H2,(H2,13,17)(H3,14,16,18)
InChIKeyKGRVEMDOWVKEPO-UHFFFAOYSA-N
XLogP-0.23
TPSA125.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide
CID 77043819
N'-hydroxy-2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanimidamide
CID 106429236
N'-hydroxy-2-phenyl-3-(prop-2-enylamino)propanimidamide
CID 77043643
N'-hydroxy-3-[3-(2-hydroxyethoxy)propylamino]-2-phenylpropanimidamide
CID 106311040
3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide
CID 113464676
N'-hydroxy-2-phenyl-3-(3-pyrrolidin-1-ylpropylamino)propanimidamide
CID 77043951
3-(cyclohexylmethylamino)-N'-hydroxy-2-phenylpropanimidamide
CID 77043811
N'-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]-2-phenylpropanimidamide
CID 107153079
3-[(2-chlorophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide
CID 77044130
3-[(4-bromophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide
CID 77043527
N'-hydroxy-2-phenyl-3-(1-phenylethylamino)propanimidamide
CID 77043722
N'-hydroxy-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-2-phenylpropanimidamide
CID 77043906

Frequently Asked Questions

What is the IUPAC name of 2-[[(3Z)-3-amino-3-hydroxyimino-2-phenylpropyl]amino]ethylurea?
The IUPAC name of 2-[[(3Z)-3-amino-3-hydroxyimino-2-phenylpropyl]amino]ethylurea (CID 83121817) is 2-[[(3Z)-3-amino-3-hydroxyimino-2-phenylpropyl]amino]ethylurea.
What is the SMILES notation for 2-[[(3Z)-3-amino-3-hydroxyimino-2-phenylpropyl]amino]ethylurea?
The canonical SMILES for 2-[[(3Z)-3-amino-3-hydroxyimino-2-phenylpropyl]amino]ethylurea is NC(=O)NCCNCC(/C(N)=N/O)c1ccccc1.
What is the InChIKey of 2-[[(3Z)-3-amino-3-hydroxyimino-2-phenylpropyl]amino]ethylurea?
The InChIKey is KGRVEMDOWVKEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c13-11(17-19)10(9-4-2-1-3-5-9)8-15-6-7-16-12(14)18/h1-5,10,15,19H,6-8H2,(H2,13,17)(H3,14,16,18).
What are the key properties of 2-[[(3Z)-3-amino-3-hydroxyimino-2-phenylpropyl]amino]ethylurea?
2-[[(3Z)-3-amino-3-hydroxyimino-2-phenylpropyl]amino]ethylurea has a molecular weight of 265.32 g/mol, XLogP of -0.23, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3Z)-3-amino-3-hydroxyimino-2-phenylpropyl]amino]ethylurea is sourced from PubChem (CID 83121817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).