1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea

C21H28N2O2 — CID 112972688

IUPAC1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
SMILESCc1cccc(CNC(=O)NCCOc2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C21H28N2O2/c1-16-7-5-8-17(13-16)15-23-20(24)22-11-12-25-19-10-6-9-18(14-19)21(2,3)4/h5-10,13-14H,11-12,15H2,1-4H3,(H2,22,23,24)
InChIKeyHIJKHTAKJFJYEV-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.17
Rot. Bonds6

About 1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea

1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea (PubChem CID 112972688) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
PubChem CID112972688
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
SMILESCc1cccc(CNC(=O)NCCOc2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C21H28N2O2/c1-16-7-5-8-17(13-16)15-23-20(24)22-11-12-25-19-10-6-9-18(14-19)21(2,3)4/h5-10,13-14H,11-12,15H2,1-4H3,(H2,22,23,24)
InChIKeyHIJKHTAKJFJYEV-UHFFFAOYSA-N
XLogP4.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112971155
1-[2-(3-chlorophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112970737
1-[2-(3-tert-butylphenoxy)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 112972702
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112975114
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 38156912
1-[2-(2-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112971033
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea
CID 112972756
1-benzyl-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 38885485
1-[2-(3-tert-butylphenoxy)ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 111174535
ethyl 2-[2-(3-methylphenoxy)ethylcarbamoylamino]acetate
CID 47110276

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea?
The IUPAC name of 1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea (CID 112972688) is 1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea?
The canonical SMILES for 1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea is Cc1cccc(CNC(=O)NCCOc2cccc(C(C)(C)C)c2)c1.
What is the InChIKey of 1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea?
The InChIKey is HIJKHTAKJFJYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-16-7-5-8-17(13-16)15-23-20(24)22-11-12-25-19-10-6-9-18(14-19)21(2,3)4/h5-10,13-14H,11-12,15H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea?
1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea has a molecular weight of 340.47 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea is sourced from PubChem (CID 112972688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).