1-(2-chloroethyl)-3-[3-(6-hydroxyhexyl)phenyl]urea

C15H23ClN2O2 — CID 45268968

IUPAC1-(2-chloroethyl)-3-[3-(6-hydroxyhexyl)phenyl]urea
SMILESO=C(NCCCl)Nc1cccc(CCCCCCO)c1
InChIInChI=1S/C15H23ClN2O2/c16-9-10-17-15(20)18-14-8-5-7-13(12-14)6-3-1-2-4-11-19/h5,7-8,12,19H,1-4,6,9-11H2,(H2,17,18,20)
InChIKeyNVUYZWRYEWGXAT-UHFFFAOYSA-N
MW298.81 g/mol
LogP3.14
Rot. Bonds9

About 1-(2-chloroethyl)-3-[3-(6-hydroxyhexyl)phenyl]urea

1-(2-chloroethyl)-3-[3-(6-hydroxyhexyl)phenyl]urea (PubChem CID 45268968) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[3-(6-hydroxyhexyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[3-(6-hydroxyhexyl)phenyl]urea
PubChem CID45268968
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name1-(2-chloroethyl)-3-[3-(6-hydroxyhexyl)phenyl]urea
SMILESO=C(NCCCl)Nc1cccc(CCCCCCO)c1
InChIInChI=1S/C15H23ClN2O2/c16-9-10-17-15(20)18-14-8-5-7-13(12-14)6-3-1-2-4-11-19/h5,7-8,12,19H,1-4,6,9-11H2,(H2,17,18,20)
InChIKeyNVUYZWRYEWGXAT-UHFFFAOYSA-N
XLogP3.14
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 53.14
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-(6-hydroxyhexyl)phenyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[3-(6-hydroxyhexyl)phenyl]urea (CID 45268968) is 1-(2-chloroethyl)-3-[3-(6-hydroxyhexyl)phenyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[3-(6-hydroxyhexyl)phenyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[3-(6-hydroxyhexyl)phenyl]urea is O=C(NCCCl)Nc1cccc(CCCCCCO)c1.
What is the InChIKey of 1-(2-chloroethyl)-3-[3-(6-hydroxyhexyl)phenyl]urea?
The InChIKey is NVUYZWRYEWGXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c16-9-10-17-15(20)18-14-8-5-7-13(12-14)6-3-1-2-4-11-19/h5,7-8,12,19H,1-4,6,9-11H2,(H2,17,18,20).
What are the key properties of 1-(2-chloroethyl)-3-[3-(6-hydroxyhexyl)phenyl]urea?
1-(2-chloroethyl)-3-[3-(6-hydroxyhexyl)phenyl]urea has a molecular weight of 298.81 g/mol, XLogP of 3.14, 9 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-(6-hydroxyhexyl)phenyl]urea is sourced from PubChem (CID 45268968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).