1-[[4-(hydroxymethyl)phenyl]methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea

C20H26N2O3 — CID 108880780

IUPAC1-[[4-(hydroxymethyl)phenyl]methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
SMILESCC(NC(=O)NCc1ccc(CO)cc1)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C20H26N2O3/c1-14(2)18-8-10-19(11-9-18)25-15(3)22-20(24)21-12-16-4-6-17(13-23)7-5-16/h4-11,14-15,23H,12-13H2,1-3H3,(H2,21,22,24)
InChIKeyXSWVOCHSSUKYAO-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.53
Rot. Bonds7

About 1-[[4-(hydroxymethyl)phenyl]methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea

1-[[4-(hydroxymethyl)phenyl]methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea (PubChem CID 108880780) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[[4-(hydroxymethyl)phenyl]methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-[[4-(hydroxymethyl)phenyl]methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
PubChem CID108880780
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name1-[[4-(hydroxymethyl)phenyl]methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
SMILESCC(NC(=O)NCc1ccc(CO)cc1)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C20H26N2O3/c1-14(2)18-8-10-19(11-9-18)25-15(3)22-20(24)21-12-16-4-6-17(13-23)7-5-16/h4-11,14-15,23H,12-13H2,1-3H3,(H2,21,22,24)
InChIKeyXSWVOCHSSUKYAO-UHFFFAOYSA-N
XLogP3.53
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylphenyl)methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880583
4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid
CID 108880613
1-(2-hydroxypropyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880606
1-(3-methylbutyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880750
methyl 4-[[1-(4-hydroxyphenoxy)ethylcarbamoylamino]methyl]benzoate
CID 108871239
1-(3-methoxypropyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880508
1-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 47216205
ethyl N-[2-[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]ethyl]carbamate
CID 108880818
(2S)-N-benzyl-2-(4-propan-2-ylphenoxy)propanamide
CID 9239248
1-(2-hydroxyethyl)-1-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880655
2-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 59487519
N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride
CID 115194584

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(hydroxymethyl)phenyl]methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea?
The IUPAC name of 1-[[4-(hydroxymethyl)phenyl]methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea (CID 108880780) is 1-[[4-(hydroxymethyl)phenyl]methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea.
What is the SMILES notation for 1-[[4-(hydroxymethyl)phenyl]methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea?
The canonical SMILES for 1-[[4-(hydroxymethyl)phenyl]methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea is CC(NC(=O)NCc1ccc(CO)cc1)Oc1ccc(C(C)C)cc1.
What is the InChIKey of 1-[[4-(hydroxymethyl)phenyl]methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea?
The InChIKey is XSWVOCHSSUKYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-14(2)18-8-10-19(11-9-18)25-15(3)22-20(24)21-12-16-4-6-17(13-23)7-5-16/h4-11,14-15,23H,12-13H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[[4-(hydroxymethyl)phenyl]methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea?
1-[[4-(hydroxymethyl)phenyl]methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea has a molecular weight of 342.44 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(hydroxymethyl)phenyl]methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea is sourced from PubChem (CID 108880780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).