1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2-methylphenoxy)ethyl]urea

C16H26N2O3 — CID 111505101

IUPAC1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2-methylphenoxy)ethyl]urea
SMILESCc1ccccc1OCCNC(=O)NCC(C)(C)CCO
InChIInChI=1S/C16H26N2O3/c1-13-6-4-5-7-14(13)21-11-9-17-15(20)18-12-16(2,3)8-10-19/h4-7,19H,8-12H2,1-3H3,(H2,17,18,20)
InChIKeyYGOHRRMMCRWZBM-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.08
Rot. Bonds8

About 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2-methylphenoxy)ethyl]urea

1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2-methylphenoxy)ethyl]urea (PubChem CID 111505101) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2-methylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2-methylphenoxy)ethyl]urea
PubChem CID111505101
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2-methylphenoxy)ethyl]urea
SMILESCc1ccccc1OCCNC(=O)NCC(C)(C)CCO
InChIInChI=1S/C16H26N2O3/c1-13-6-4-5-7-14(13)21-11-9-17-15(20)18-12-16(2,3)8-10-19/h4-7,19H,8-12H2,1-3H3,(H2,17,18,20)
InChIKeyYGOHRRMMCRWZBM-UHFFFAOYSA-N
XLogP2.08
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504976
1-tert-butyl-3-[2-(2-methylphenoxy)ethyl]urea
CID 112969797
1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea
CID 47307518
1-[2-(3-fluorophenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504937
1-ethyl-3-[3-(2-methylphenoxy)propyl]urea
CID 108883834
(2S)-2-amino-3,3-dimethyl-N-[2-(2-methylphenoxy)ethyl]butanamide
CID 119742932
1-(2-methoxyphenyl)-3-[2-(2-methylphenoxy)ethyl]urea
CID 112969846
N-[3-[3-(2-methylphenoxy)propylcarbamoylamino]propyl]formamide
CID 108883904
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2-methylphenoxy)ethyl]urea
CID 60547483
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 111506397
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea
CID 111504144
1-cycloheptyl-3-[2-(2-methylphenoxy)ethyl]urea
CID 112969798

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2-methylphenoxy)ethyl]urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2-methylphenoxy)ethyl]urea (CID 111505101) is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2-methylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2-methylphenoxy)ethyl]urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2-methylphenoxy)ethyl]urea is Cc1ccccc1OCCNC(=O)NCC(C)(C)CCO.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2-methylphenoxy)ethyl]urea?
The InChIKey is YGOHRRMMCRWZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-13-6-4-5-7-14(13)21-11-9-17-15(20)18-12-16(2,3)8-10-19/h4-7,19H,8-12H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2-methylphenoxy)ethyl]urea?
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2-methylphenoxy)ethyl]urea has a molecular weight of 294.39 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2-methylphenoxy)ethyl]urea is sourced from PubChem (CID 111505101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).