1-tert-butyl-3-[2-(3-propan-2-ylphenoxy)ethyl]urea

C16H26N2O2 — CID 112972410

IUPAC1-tert-butyl-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
SMILESCC(C)c1cccc(OCCNC(=O)NC(C)(C)C)c1
InChIInChI=1S/C16H26N2O2/c1-12(2)13-7-6-8-14(11-13)20-10-9-17-15(19)18-16(3,4)5/h6-8,11-12H,9-10H2,1-5H3,(H2,17,18,19)
InChIKeyBFQCGBAINXZLMH-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.29
Rot. Bonds5

About 1-tert-butyl-3-[2-(3-propan-2-ylphenoxy)ethyl]urea

1-tert-butyl-3-[2-(3-propan-2-ylphenoxy)ethyl]urea (PubChem CID 112972410) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(3-propan-2-ylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
PubChem CID112972410
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-tert-butyl-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
SMILESCC(C)c1cccc(OCCNC(=O)NC(C)(C)C)c1
InChIInChI=1S/C16H26N2O2/c1-12(2)13-7-6-8-14(11-13)20-10-9-17-15(19)18-16(3,4)5/h6-8,11-12H,9-10H2,1-5H3,(H2,17,18,19)
InChIKeyBFQCGBAINXZLMH-UHFFFAOYSA-N
XLogP3.29
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.29
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-(2,6-dimethylphenyl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972433
2-oxo-2-[2-(3-propan-2-ylphenoxy)ethylamino]acetic acid
CID 94690399
1-[2-(4-methoxyphenyl)ethyl]-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972385
1-(3-acetylphenyl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972467
1-[4-(diethylamino)phenyl]-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972476
N-[2-methyl-4-(3-propan-2-ylphenoxy)butan-2-yl]acetamide
CID 10682991
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972393
3-chloro-N-[2-(3-propan-2-ylphenoxy)ethyl]benzamide
CID 113100237
1-(1,3-benzodioxol-5-yl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972484
1-[2-(3-ethoxyphenoxy)ethyl]-3-(1-phenylethyl)urea
CID 112972965
N-[2-(3-propan-2-ylphenoxy)ethyl]oxane-4-carboxamide
CID 113100261
2-methyl-N-[2-(3-propan-2-ylphenoxy)ethyl]aniline
CID 63505898

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(3-propan-2-ylphenoxy)ethyl]urea?
The IUPAC name of 1-tert-butyl-3-[2-(3-propan-2-ylphenoxy)ethyl]urea (CID 112972410) is 1-tert-butyl-3-[2-(3-propan-2-ylphenoxy)ethyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-(3-propan-2-ylphenoxy)ethyl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-(3-propan-2-ylphenoxy)ethyl]urea is CC(C)c1cccc(OCCNC(=O)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[2-(3-propan-2-ylphenoxy)ethyl]urea?
The InChIKey is BFQCGBAINXZLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12(2)13-7-6-8-14(11-13)20-10-9-17-15(19)18-16(3,4)5/h6-8,11-12H,9-10H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-tert-butyl-3-[2-(3-propan-2-ylphenoxy)ethyl]urea?
1-tert-butyl-3-[2-(3-propan-2-ylphenoxy)ethyl]urea has a molecular weight of 278.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(3-propan-2-ylphenoxy)ethyl]urea is sourced from PubChem (CID 112972410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).