1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea

C13H19ClN2O — CID 58646068

IUPAC1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea
SMILESCC(C)(C)c1cccc(NC(=O)NCCCl)c1
InChIInChI=1S/C13H19ClN2O/c1-13(2,3)10-5-4-6-11(9-10)16-12(17)15-8-7-14/h4-6,9H,7-8H2,1-3H3,(H2,15,16,17)
InChIKeyVJRGLPZEBXDPEA-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.34
Rot. Bonds3

About 1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea

1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea (PubChem CID 58646068) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea
PubChem CID58646068
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea
SMILESCC(C)(C)c1cccc(NC(=O)NCCCl)c1
InChIInChI=1S/C13H19ClN2O/c1-13(2,3)10-5-4-6-11(9-10)16-12(17)15-8-7-14/h4-6,9H,7-8H2,1-3H3,(H2,15,16,17)
InChIKeyVJRGLPZEBXDPEA-UHFFFAOYSA-N
XLogP3.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.34
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

3-[(3-tert-butylphenyl)carbamoylamino]propanoic acid
CID 67975455
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-(2-chloroethyl)-3-(2,5-ditert-butylphenyl)urea
CID 10041094
5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid
CID 70846934
1-(2-chloroethyl)-3-(3-cyanophenyl)urea
CID 11736224
1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea
CID 10105129
1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide
CID 67992144
1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108882674
N-[2-(3-tert-butylanilino)ethyl]acetamide
CID 59090695
1-(3-butylsulfinamoylphenyl)-3-(2-chloroethyl)urea
CID 142971433
4-tert-butyl-N-(3-tert-butylphenyl)benzamide
CID 170716267
N-(3-tert-butylphenyl)-2-methoxyacetamide
CID 59139856

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea?
The IUPAC name of 1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea (CID 58646068) is 1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea.
What is the SMILES notation for 1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea?
The canonical SMILES for 1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea is CC(C)(C)c1cccc(NC(=O)NCCCl)c1.
What is the InChIKey of 1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea?
The InChIKey is VJRGLPZEBXDPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-13(2,3)10-5-4-6-11(9-10)16-12(17)15-8-7-14/h4-6,9H,7-8H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea?
1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea has a molecular weight of 254.76 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea is sourced from PubChem (CID 58646068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).