1-(2-chloroethyl)-3-[3-(5-hydroxypentyl)phenyl]urea

C14H21ClN2O2 — CID 11616185

IUPAC1-(2-chloroethyl)-3-[3-(5-hydroxypentyl)phenyl]urea
SMILESO=C(NCCCl)Nc1cccc(CCCCCO)c1
InChIInChI=1S/C14H21ClN2O2/c15-8-9-16-14(19)17-13-7-4-6-12(11-13)5-2-1-3-10-18/h4,6-7,11,18H,1-3,5,8-10H2,(H2,16,17,19)
InChIKeyGNWXATUEPBOARX-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.75
Rot. Bonds8

About 1-(2-chloroethyl)-3-[3-(5-hydroxypentyl)phenyl]urea

1-(2-chloroethyl)-3-[3-(5-hydroxypentyl)phenyl]urea (PubChem CID 11616185) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[3-(5-hydroxypentyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[3-(5-hydroxypentyl)phenyl]urea
PubChem CID11616185
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name1-(2-chloroethyl)-3-[3-(5-hydroxypentyl)phenyl]urea
SMILESO=C(NCCCl)Nc1cccc(CCCCCO)c1
InChIInChI=1S/C14H21ClN2O2/c15-8-9-16-14(19)17-13-7-4-6-12(11-13)5-2-1-3-10-18/h4,6-7,11,18H,1-3,5,8-10H2,(H2,16,17,19)
InChIKeyGNWXATUEPBOARX-UHFFFAOYSA-N
XLogP2.75
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.75
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-(5-hydroxypentyl)phenyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[3-(5-hydroxypentyl)phenyl]urea (CID 11616185) is 1-(2-chloroethyl)-3-[3-(5-hydroxypentyl)phenyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[3-(5-hydroxypentyl)phenyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[3-(5-hydroxypentyl)phenyl]urea is O=C(NCCCl)Nc1cccc(CCCCCO)c1.
What is the InChIKey of 1-(2-chloroethyl)-3-[3-(5-hydroxypentyl)phenyl]urea?
The InChIKey is GNWXATUEPBOARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c15-8-9-16-14(19)17-13-7-4-6-12(11-13)5-2-1-3-10-18/h4,6-7,11,18H,1-3,5,8-10H2,(H2,16,17,19).
What are the key properties of 1-(2-chloroethyl)-3-[3-(5-hydroxypentyl)phenyl]urea?
1-(2-chloroethyl)-3-[3-(5-hydroxypentyl)phenyl]urea has a molecular weight of 284.79 g/mol, XLogP of 2.75, 8 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-(5-hydroxypentyl)phenyl]urea is sourced from PubChem (CID 11616185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).