3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea

C14H21ClN2O — CID 113221619

IUPAC3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea
SMILESCCCCNC(=O)N(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2O/c1-4-5-10-16-14(18)17(3)11(2)12-6-8-13(15)9-7-12/h6-9,11H,4-5,10H2,1-3H3,(H,16,18)
InChIKeyMEXOKWRZNJKHQO-UHFFFAOYSA-N
MW268.79 g/mol
LogP3.84
Rot. Bonds5

About 3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea

3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea (PubChem CID 113221619) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea
PubChem CID113221619
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea
SMILESCCCCNC(=O)N(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2O/c1-4-5-10-16-14(18)17(3)11(2)12-6-8-13(15)9-7-12/h6-9,11H,4-5,10H2,1-3H3,(H,16,18)
InChIKeyMEXOKWRZNJKHQO-UHFFFAOYSA-N
XLogP3.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea?
The IUPAC name of 3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea (CID 113221619) is 3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea.
What is the SMILES notation for 3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea?
The canonical SMILES for 3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea is CCCCNC(=O)N(C)C(C)c1ccc(Cl)cc1.
What is the InChIKey of 3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea?
The InChIKey is MEXOKWRZNJKHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-4-5-10-16-14(18)17(3)11(2)12-6-8-13(15)9-7-12/h6-9,11H,4-5,10H2,1-3H3,(H,16,18).
What are the key properties of 3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea?
3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea has a molecular weight of 268.79 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea is sourced from PubChem (CID 113221619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).