1-amino-3-heptylurea

C8H19N3O — CID 23273579

IUPAC1-amino-3-heptylurea
SMILESCCCCCCCNC(=O)NN
InChIInChI=1S/C8H19N3O/c1-2-3-4-5-6-7-10-8(12)11-9/h2-7,9H2,1H3,(H2,10,11,12)
InChIKeyPNXJAXDZPCQZEX-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.13
Rot. Bonds6

About 1-amino-3-heptylurea

1-amino-3-heptylurea (PubChem CID 23273579) has the molecular formula C8H19N3O and a molecular weight of 173.26 g/mol. Its IUPAC name is 1-amino-3-heptylurea.

Molecular Properties

Compound Name1-amino-3-heptylurea
PubChem CID23273579
Molecular FormulaC8H19N3O
Molecular Weight173.26 g/mol
Exact Mass173.15
IUPAC Name1-amino-3-heptylurea
SMILESCCCCCCCNC(=O)NN
InChIInChI=1S/C8H19N3O/c1-2-3-4-5-6-7-10-8(12)11-9/h2-7,9H2,1H3,(H2,10,11,12)
InChIKeyPNXJAXDZPCQZEX-UHFFFAOYSA-N
XLogP1.13
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-amino-3-heptylurea?
The IUPAC name of 1-amino-3-heptylurea (CID 23273579) is 1-amino-3-heptylurea.
What is the SMILES notation for 1-amino-3-heptylurea?
The canonical SMILES for 1-amino-3-heptylurea is CCCCCCCNC(=O)NN.
What is the InChIKey of 1-amino-3-heptylurea?
The InChIKey is PNXJAXDZPCQZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O/c1-2-3-4-5-6-7-10-8(12)11-9/h2-7,9H2,1H3,(H2,10,11,12).
What are the key properties of 1-amino-3-heptylurea?
1-amino-3-heptylurea has a molecular weight of 173.26 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-heptylurea is sourced from PubChem (CID 23273579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).