1-(3-amino-3-iminopropyl)-3-ethyl-1,3-dimethylurea

C8H18N4O — CID 79163328

IUPAC1-(3-amino-3-iminopropyl)-3-ethyl-1,3-dimethylurea
SMILES[H]/N=C(\N)CCN(C)C(=O)N(C)CC
InChIInChI=1S/C8H18N4O/c1-4-11(2)8(13)12(3)6-5-7(9)10/h4-6H2,1-3H3,(H3,9,10)
InChIKeyMZBRDCJBKWLOIO-UHFFFAOYSA-N
MW186.26 g/mol
LogP0.32
Rot. Bonds4

About 1-(3-amino-3-iminopropyl)-3-ethyl-1,3-dimethylurea

1-(3-amino-3-iminopropyl)-3-ethyl-1,3-dimethylurea (PubChem CID 79163328) has the molecular formula C8H18N4O and a molecular weight of 186.26 g/mol. Its IUPAC name is 1-(3-amino-3-iminopropyl)-3-ethyl-1,3-dimethylurea.

Molecular Properties

Compound Name1-(3-amino-3-iminopropyl)-3-ethyl-1,3-dimethylurea
PubChem CID79163328
Molecular FormulaC8H18N4O
Molecular Weight186.26 g/mol
Exact Mass186.15
IUPAC Name1-(3-amino-3-iminopropyl)-3-ethyl-1,3-dimethylurea
SMILES[H]/N=C(\N)CCN(C)C(=O)N(C)CC
InChIInChI=1S/C8H18N4O/c1-4-11(2)8(13)12(3)6-5-7(9)10/h4-6H2,1-3H3,(H3,9,10)
InChIKeyMZBRDCJBKWLOIO-UHFFFAOYSA-N
XLogP0.32
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-iminopropyl)-3-ethyl-1,3-dimethylurea?
The IUPAC name of 1-(3-amino-3-iminopropyl)-3-ethyl-1,3-dimethylurea (CID 79163328) is 1-(3-amino-3-iminopropyl)-3-ethyl-1,3-dimethylurea.
What is the SMILES notation for 1-(3-amino-3-iminopropyl)-3-ethyl-1,3-dimethylurea?
The canonical SMILES for 1-(3-amino-3-iminopropyl)-3-ethyl-1,3-dimethylurea is [H]/N=C(\N)CCN(C)C(=O)N(C)CC.
What is the InChIKey of 1-(3-amino-3-iminopropyl)-3-ethyl-1,3-dimethylurea?
The InChIKey is MZBRDCJBKWLOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4O/c1-4-11(2)8(13)12(3)6-5-7(9)10/h4-6H2,1-3H3,(H3,9,10).
What are the key properties of 1-(3-amino-3-iminopropyl)-3-ethyl-1,3-dimethylurea?
1-(3-amino-3-iminopropyl)-3-ethyl-1,3-dimethylurea has a molecular weight of 186.26 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-iminopropyl)-3-ethyl-1,3-dimethylurea is sourced from PubChem (CID 79163328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).