1,3-diamino-1-(3-aminopropyl)-3-ethylurea

C6H17N5O — CID 159857714

IUPAC1,3-diamino-1-(3-aminopropyl)-3-ethylurea
SMILESCCN(N)C(=O)N(N)CCCN
InChIInChI=1S/C6H17N5O/c1-2-10(8)6(12)11(9)5-3-4-7/h2-5,7-9H2,1H3
InChIKeyLMYBHZQAQUAUCB-UHFFFAOYSA-N
MW175.24 g/mol
LogP-1.17
Rot. Bonds4

About 1,3-diamino-1-(3-aminopropyl)-3-ethylurea

1,3-diamino-1-(3-aminopropyl)-3-ethylurea (PubChem CID 159857714) has the molecular formula C6H17N5O and a molecular weight of 175.24 g/mol. Its IUPAC name is 1,3-diamino-1-(3-aminopropyl)-3-ethylurea.

Molecular Properties

Compound Name1,3-diamino-1-(3-aminopropyl)-3-ethylurea
PubChem CID159857714
Molecular FormulaC6H17N5O
Molecular Weight175.24 g/mol
Exact Mass175.14
IUPAC Name1,3-diamino-1-(3-aminopropyl)-3-ethylurea
SMILESCCN(N)C(=O)N(N)CCCN
InChIInChI=1S/C6H17N5O/c1-2-10(8)6(12)11(9)5-3-4-7/h2-5,7-9H2,1H3
InChIKeyLMYBHZQAQUAUCB-UHFFFAOYSA-N
XLogP-1.17
TPSA101.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.24
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-(3-aminopropyl)-3-ethylurea?
The IUPAC name of 1,3-diamino-1-(3-aminopropyl)-3-ethylurea (CID 159857714) is 1,3-diamino-1-(3-aminopropyl)-3-ethylurea.
What is the SMILES notation for 1,3-diamino-1-(3-aminopropyl)-3-ethylurea?
The canonical SMILES for 1,3-diamino-1-(3-aminopropyl)-3-ethylurea is CCN(N)C(=O)N(N)CCCN.
What is the InChIKey of 1,3-diamino-1-(3-aminopropyl)-3-ethylurea?
The InChIKey is LMYBHZQAQUAUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H17N5O/c1-2-10(8)6(12)11(9)5-3-4-7/h2-5,7-9H2,1H3.
What are the key properties of 1,3-diamino-1-(3-aminopropyl)-3-ethylurea?
1,3-diamino-1-(3-aminopropyl)-3-ethylurea has a molecular weight of 175.24 g/mol, XLogP of -1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-(3-aminopropyl)-3-ethylurea is sourced from PubChem (CID 159857714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).