1-(2-chloroethyl)-3-(2,5-ditert-butylphenyl)urea

C17H27ClN2O — CID 10041094

IUPAC1-(2-chloroethyl)-3-(2,5-ditert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(NC(=O)NCCCl)c1
InChIInChI=1S/C17H27ClN2O/c1-16(2,3)12-7-8-13(17(4,5)6)14(11-12)20-15(21)19-10-9-18/h7-8,11H,9-10H2,1-6H3,(H2,19,20,21)
InChIKeyJGELTYLRYQSBLO-UHFFFAOYSA-N
MW310.87 g/mol
LogP4.64
Rot. Bonds3

About 1-(2-chloroethyl)-3-(2,5-ditert-butylphenyl)urea

1-(2-chloroethyl)-3-(2,5-ditert-butylphenyl)urea (PubChem CID 10041094) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(2,5-ditert-butylphenyl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(2,5-ditert-butylphenyl)urea
PubChem CID10041094
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name1-(2-chloroethyl)-3-(2,5-ditert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(NC(=O)NCCCl)c1
InChIInChI=1S/C17H27ClN2O/c1-16(2,3)12-7-8-13(17(4,5)6)14(11-12)20-15(21)19-10-9-18/h7-8,11H,9-10H2,1-6H3,(H2,19,20,21)
InChIKeyJGELTYLRYQSBLO-UHFFFAOYSA-N
XLogP4.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea
CID 58646068
2-[(5-tert-butyl-2-methylphenyl)carbamoylamino]acetic acid
CID 82501431
1-(2-chloroethyl)-3-(2-hydroxyphenyl)urea
CID 108871425
1-(2-tert-butylphenyl)-3-(3-methylbutyl)urea
CID 47195294
1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea
CID 10105129
1-(2,5-ditert-butylphenyl)-3-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]urea
CID 164641176
4-[(2-tert-butylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840119
1-(4-tert-butylphenyl)-3-(chloromethyl)urea
CID 142021832
1-(2-chloroethyl)-3-(2-sulfamoylphenyl)urea
CID 14868379
1-(2-tert-butylphenyl)-3-[2-(2,4-dimethylphenyl)ethyl]urea
CID 5094331
N-[3-tert-butyl-4-[(2-chloroacetyl)amino]phenyl]-2-chloroacetamide
CID 18630154
1-(2-chloroethyl)-3-(3,5-dihydroxyphenyl)urea
CID 108895408

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(2,5-ditert-butylphenyl)urea?
The IUPAC name of 1-(2-chloroethyl)-3-(2,5-ditert-butylphenyl)urea (CID 10041094) is 1-(2-chloroethyl)-3-(2,5-ditert-butylphenyl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(2,5-ditert-butylphenyl)urea?
The canonical SMILES for 1-(2-chloroethyl)-3-(2,5-ditert-butylphenyl)urea is CC(C)(C)c1ccc(C(C)(C)C)c(NC(=O)NCCCl)c1.
What is the InChIKey of 1-(2-chloroethyl)-3-(2,5-ditert-butylphenyl)urea?
The InChIKey is JGELTYLRYQSBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-16(2,3)12-7-8-13(17(4,5)6)14(11-12)20-15(21)19-10-9-18/h7-8,11H,9-10H2,1-6H3,(H2,19,20,21).
What are the key properties of 1-(2-chloroethyl)-3-(2,5-ditert-butylphenyl)urea?
1-(2-chloroethyl)-3-(2,5-ditert-butylphenyl)urea has a molecular weight of 310.87 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(2,5-ditert-butylphenyl)urea is sourced from PubChem (CID 10041094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).