1-(3-methylbutyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea

C17H28N2O2 — CID 108880750

IUPAC1-(3-methylbutyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
SMILESCC(C)CCNC(=O)NC(C)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C17H28N2O2/c1-12(2)10-11-18-17(20)19-14(5)21-16-8-6-15(7-9-16)13(3)4/h6-9,12-14H,10-11H2,1-5H3,(H2,18,19,20)
InChIKeyVAUPWPUXJNJMSF-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.88
Rot. Bonds7

About 1-(3-methylbutyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea

1-(3-methylbutyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea (PubChem CID 108880750) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
PubChem CID108880750
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-(3-methylbutyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
SMILESCC(C)CCNC(=O)NC(C)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C17H28N2O2/c1-12(2)10-11-18-17(20)19-14(5)21-16-8-6-15(7-9-16)13(3)4/h6-9,12-14H,10-11H2,1-5H3,(H2,18,19,20)
InChIKeyVAUPWPUXJNJMSF-UHFFFAOYSA-N
XLogP3.88
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxypropyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880508
1-(2-hydroxypropyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880606
ethyl N-[2-[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]ethyl]carbamate
CID 108880818
1-[(4-methylphenyl)methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880583
1-[[4-(hydroxymethyl)phenyl]methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880780
4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid
CID 108880613
1-[1-(4-hydroxyphenoxy)ethyl]-3-(2-methylpropyl)urea
CID 108870958
4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid
CID 108879787
1-(3-hydroxybutyl)-3-[1-(4-propan-2-yloxyphenyl)ethyl]urea
CID 111337153
2-(4-propan-2-ylphenoxy)-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]propanamide
CID 4954241
1-[1-(4-chlorophenoxy)ethyl]-3-(2-phenylethyl)urea
CID 108879758
1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea
CID 108879890

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea?
The IUPAC name of 1-(3-methylbutyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea (CID 108880750) is 1-(3-methylbutyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(3-methylbutyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea?
The canonical SMILES for 1-(3-methylbutyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea is CC(C)CCNC(=O)NC(C)Oc1ccc(C(C)C)cc1.
What is the InChIKey of 1-(3-methylbutyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea?
The InChIKey is VAUPWPUXJNJMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-12(2)10-11-18-17(20)19-14(5)21-16-8-6-15(7-9-16)13(3)4/h6-9,12-14H,10-11H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-(3-methylbutyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea?
1-(3-methylbutyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea has a molecular weight of 292.42 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea is sourced from PubChem (CID 108880750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).