1-(2-chloroethyl)-3-[3-(4-hydroxybutyl)phenyl]urea

C13H19ClN2O2 — CID 45272381

IUPAC1-(2-chloroethyl)-3-[3-(4-hydroxybutyl)phenyl]urea
SMILESO=C(NCCCl)Nc1cccc(CCCCO)c1
InChIInChI=1S/C13H19ClN2O2/c14-7-8-15-13(18)16-12-6-3-5-11(10-12)4-1-2-9-17/h3,5-6,10,17H,1-2,4,7-9H2,(H2,15,16,18)
InChIKeyFJISCDWYBNVFJQ-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.36
Rot. Bonds7

About 1-(2-chloroethyl)-3-[3-(4-hydroxybutyl)phenyl]urea

1-(2-chloroethyl)-3-[3-(4-hydroxybutyl)phenyl]urea (PubChem CID 45272381) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[3-(4-hydroxybutyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[3-(4-hydroxybutyl)phenyl]urea
PubChem CID45272381
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name1-(2-chloroethyl)-3-[3-(4-hydroxybutyl)phenyl]urea
SMILESO=C(NCCCl)Nc1cccc(CCCCO)c1
InChIInChI=1S/C13H19ClN2O2/c14-7-8-15-13(18)16-12-6-3-5-11(10-12)4-1-2-9-17/h3,5-6,10,17H,1-2,4,7-9H2,(H2,15,16,18)
InChIKeyFJISCDWYBNVFJQ-UHFFFAOYSA-N
XLogP2.36
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[3-(4-hydroxybutyl)phenyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[3-(4-hydroxybutyl)phenyl]urea (CID 45272381) is 1-(2-chloroethyl)-3-[3-(4-hydroxybutyl)phenyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[3-(4-hydroxybutyl)phenyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[3-(4-hydroxybutyl)phenyl]urea is O=C(NCCCl)Nc1cccc(CCCCO)c1.
What is the InChIKey of 1-(2-chloroethyl)-3-[3-(4-hydroxybutyl)phenyl]urea?
The InChIKey is FJISCDWYBNVFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c14-7-8-15-13(18)16-12-6-3-5-11(10-12)4-1-2-9-17/h3,5-6,10,17H,1-2,4,7-9H2,(H2,15,16,18).
What are the key properties of 1-(2-chloroethyl)-3-[3-(4-hydroxybutyl)phenyl]urea?
1-(2-chloroethyl)-3-[3-(4-hydroxybutyl)phenyl]urea has a molecular weight of 270.76 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[3-(4-hydroxybutyl)phenyl]urea is sourced from PubChem (CID 45272381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).