1-(3-butoxypropyl)-3-(2-chlorophenyl)urea

C14H21ClN2O2 — CID 78793865

IUPAC1-(3-butoxypropyl)-3-(2-chlorophenyl)urea
SMILESCCCCOCCCNC(=O)Nc1ccccc1Cl
InChIInChI=1S/C14H21ClN2O2/c1-2-3-10-19-11-6-9-16-14(18)17-13-8-5-4-7-12(13)15/h4-5,7-8H,2-3,6,9-11H2,1H3,(H2,16,17,18)
InChIKeyHLGLYENIQRQUSY-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.67
Rot. Bonds8

About 1-(3-butoxypropyl)-3-(2-chlorophenyl)urea

1-(3-butoxypropyl)-3-(2-chlorophenyl)urea (PubChem CID 78793865) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(2-chlorophenyl)urea
PubChem CID78793865
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name1-(3-butoxypropyl)-3-(2-chlorophenyl)urea
SMILESCCCCOCCCNC(=O)Nc1ccccc1Cl
InChIInChI=1S/C14H21ClN2O2/c1-2-3-10-19-11-6-9-16-14(18)17-13-8-5-4-7-12(13)15/h4-5,7-8H,2-3,6,9-11H2,1H3,(H2,16,17,18)
InChIKeyHLGLYENIQRQUSY-UHFFFAOYSA-N
XLogP3.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-(2-chlorophenyl)urea?
The IUPAC name of 1-(3-butoxypropyl)-3-(2-chlorophenyl)urea (CID 78793865) is 1-(3-butoxypropyl)-3-(2-chlorophenyl)urea.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(2-chlorophenyl)urea?
The canonical SMILES for 1-(3-butoxypropyl)-3-(2-chlorophenyl)urea is CCCCOCCCNC(=O)Nc1ccccc1Cl.
What is the InChIKey of 1-(3-butoxypropyl)-3-(2-chlorophenyl)urea?
The InChIKey is HLGLYENIQRQUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-2-3-10-19-11-6-9-16-14(18)17-13-8-5-4-7-12(13)15/h4-5,7-8H,2-3,6,9-11H2,1H3,(H2,16,17,18).
What are the key properties of 1-(3-butoxypropyl)-3-(2-chlorophenyl)urea?
1-(3-butoxypropyl)-3-(2-chlorophenyl)urea has a molecular weight of 284.79 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(2-chlorophenyl)urea is sourced from PubChem (CID 78793865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).