1-butyl-3-(ethylamino)urea

C7H17N3O — CID 22381224

IUPAC1-butyl-3-(ethylamino)urea
SMILESCCCCNC(=O)NNCC
InChIInChI=1S/C7H17N3O/c1-3-5-6-8-7(11)10-9-4-2/h9H,3-6H2,1-2H3,(H2,8,10,11)
InChIKeySHJVHXBGDORRSK-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.61
Rot. Bonds5

About 1-butyl-3-(ethylamino)urea

1-butyl-3-(ethylamino)urea (PubChem CID 22381224) has the molecular formula C7H17N3O and a molecular weight of 159.23 g/mol. Its IUPAC name is 1-butyl-3-(ethylamino)urea.

Molecular Properties

Compound Name1-butyl-3-(ethylamino)urea
PubChem CID22381224
Molecular FormulaC7H17N3O
Molecular Weight159.23 g/mol
Exact Mass159.14
IUPAC Name1-butyl-3-(ethylamino)urea
SMILESCCCCNC(=O)NNCC
InChIInChI=1S/C7H17N3O/c1-3-5-6-8-7(11)10-9-4-2/h9H,3-6H2,1-2H3,(H2,8,10,11)
InChIKeySHJVHXBGDORRSK-UHFFFAOYSA-N
XLogP0.61
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butyl-3-(ethylamino)urea?
The IUPAC name of 1-butyl-3-(ethylamino)urea (CID 22381224) is 1-butyl-3-(ethylamino)urea.
What is the SMILES notation for 1-butyl-3-(ethylamino)urea?
The canonical SMILES for 1-butyl-3-(ethylamino)urea is CCCCNC(=O)NNCC.
What is the InChIKey of 1-butyl-3-(ethylamino)urea?
The InChIKey is SHJVHXBGDORRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3O/c1-3-5-6-8-7(11)10-9-4-2/h9H,3-6H2,1-2H3,(H2,8,10,11).
What are the key properties of 1-butyl-3-(ethylamino)urea?
1-butyl-3-(ethylamino)urea has a molecular weight of 159.23 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(ethylamino)urea is sourced from PubChem (CID 22381224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).