1-butyl-3-(2-pyrrol-1-ylethyl)urea

C11H19N3O — CID 103740925

IUPAC1-butyl-3-(2-pyrrol-1-ylethyl)urea
SMILESCCCCNC(=O)NCCn1cccc1
InChIInChI=1S/C11H19N3O/c1-2-3-6-12-11(15)13-7-10-14-8-4-5-9-14/h4-5,8-9H,2-3,6-7,10H2,1H3,(H2,12,13,15)
InChIKeyMQVGYAFTZNREKZ-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.59
Rot. Bonds6

About 1-butyl-3-(2-pyrrol-1-ylethyl)urea

1-butyl-3-(2-pyrrol-1-ylethyl)urea (PubChem CID 103740925) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-butyl-3-(2-pyrrol-1-ylethyl)urea.

Molecular Properties

Compound Name1-butyl-3-(2-pyrrol-1-ylethyl)urea
PubChem CID103740925
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name1-butyl-3-(2-pyrrol-1-ylethyl)urea
SMILESCCCCNC(=O)NCCn1cccc1
InChIInChI=1S/C11H19N3O/c1-2-3-6-12-11(15)13-7-10-14-8-4-5-9-14/h4-5,8-9H,2-3,6-7,10H2,1H3,(H2,12,13,15)
InChIKeyMQVGYAFTZNREKZ-UHFFFAOYSA-N
XLogP1.59
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-butyl-3-octylurea
CID 17269600
1,1-diethyl-3-(2-pyrrol-1-ylethyl)urea
CID 103731722
2-propoxy-N-(2-pyrrol-1-ylethyl)acetamide
CID 103725449
1-pentylpyrrole;propane
CID 174972146
1-docosylpyrrole
CID 23344131
2-hydroxy-2-methyl-N-(2-pyrrol-1-ylethyl)propanamide
CID 106509780
(2R)-N-propyl-2,6-di(pyrrol-1-yl)hexanamide
CID 71260975
ethyl 2-oxo-2-(3-pyrrol-1-ylpropylamino)acetate
CID 90500544
2-methoxy-N-(2-pyrrol-1-ylethyl)acetamide
CID 103716164
4-oxo-N-(2-pyrrol-1-ylethyl)pentanamide
CID 103846233
1-butyl-3-trimethylsilylurea
CID 13070988

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-pyrrol-1-ylethyl)urea?
The IUPAC name of 1-butyl-3-(2-pyrrol-1-ylethyl)urea (CID 103740925) is 1-butyl-3-(2-pyrrol-1-ylethyl)urea.
What is the SMILES notation for 1-butyl-3-(2-pyrrol-1-ylethyl)urea?
The canonical SMILES for 1-butyl-3-(2-pyrrol-1-ylethyl)urea is CCCCNC(=O)NCCn1cccc1.
What is the InChIKey of 1-butyl-3-(2-pyrrol-1-ylethyl)urea?
The InChIKey is MQVGYAFTZNREKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-2-3-6-12-11(15)13-7-10-14-8-4-5-9-14/h4-5,8-9H,2-3,6-7,10H2,1H3,(H2,12,13,15).
What are the key properties of 1-butyl-3-(2-pyrrol-1-ylethyl)urea?
1-butyl-3-(2-pyrrol-1-ylethyl)urea has a molecular weight of 209.29 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-pyrrol-1-ylethyl)urea is sourced from PubChem (CID 103740925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).