1-[3-(ethoxymethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

C17H28N2O3 — CID 111474442

IUPAC1-[3-(ethoxymethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCCOCc1cccc(NC(=O)NCC(C)(C)CC(C)O)c1
InChIInChI=1S/C17H28N2O3/c1-5-22-11-14-7-6-8-15(9-14)19-16(21)18-12-17(3,4)10-13(2)20/h6-9,13,20H,5,10-12H2,1-4H3,(H2,18,19,21)
InChIKeySKFRKFLMEHFYFA-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.14
Rot. Bonds8

About 1-[3-(ethoxymethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

1-[3-(ethoxymethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111474442) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[3-(ethoxymethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-[3-(ethoxymethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111474442
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-[3-(ethoxymethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCCOCc1cccc(NC(=O)NCC(C)(C)CC(C)O)c1
InChIInChI=1S/C17H28N2O3/c1-5-22-11-14-7-6-8-15(9-14)19-16(21)18-12-17(3,4)10-13(2)20/h6-9,13,20H,5,10-12H2,1-4H3,(H2,18,19,21)
InChIKeySKFRKFLMEHFYFA-UHFFFAOYSA-N
XLogP3.14
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(ethoxymethyl)phenyl]-3-(3-hydroxybutyl)urea
CID 111336928
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-propan-2-ylphenyl)urea
CID 111473397
1-[3-(ethoxymethyl)phenyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 110923034
(2S)-2-amino-N-[3-(ethoxymethyl)phenyl]-3,3-dimethylbutanamide
CID 119768827
1-(3-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473570
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea
CID 111475074
N-[3-(ethoxymethyl)phenyl]-2-hydroxy-2-phenylacetamide
CID 111432650
N-[3-(ethoxymethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119768832
1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea
CID 111479334
1-[3-(methoxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 113224218
1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473126
1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111478872

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethoxymethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-[3-(ethoxymethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111474442) is 1-[3-(ethoxymethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-[3-(ethoxymethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-[3-(ethoxymethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is CCOCc1cccc(NC(=O)NCC(C)(C)CC(C)O)c1.
What is the InChIKey of 1-[3-(ethoxymethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is SKFRKFLMEHFYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-5-22-11-14-7-6-8-15(9-14)19-16(21)18-12-17(3,4)10-13(2)20/h6-9,13,20H,5,10-12H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-[3-(ethoxymethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-[3-(ethoxymethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 308.42 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethoxymethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111474442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).