1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3-[(4-hydroxyphenyl)methyl]urea

C21H28N2O4 — CID 121495478

IUPAC1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3-[(4-hydroxyphenyl)methyl]urea
SMILESCC(C)(C)c1ccc(OCC(O)CNC(=O)NCc2ccc(O)cc2)cc1
InChIInChI=1S/C21H28N2O4/c1-21(2,3)16-6-10-19(11-7-16)27-14-18(25)13-23-20(26)22-12-15-4-8-17(24)9-5-15/h4-11,18,24-25H,12-14H2,1-3H3,(H2,22,23,26)
InChIKeyRYOATZNXIXKLGH-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.93
Rot. Bonds7

About 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3-[(4-hydroxyphenyl)methyl]urea

1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3-[(4-hydroxyphenyl)methyl]urea (PubChem CID 121495478) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3-[(4-hydroxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3-[(4-hydroxyphenyl)methyl]urea
PubChem CID121495478
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3-[(4-hydroxyphenyl)methyl]urea
SMILESCC(C)(C)c1ccc(OCC(O)CNC(=O)NCc2ccc(O)cc2)cc1
InChIInChI=1S/C21H28N2O4/c1-21(2,3)16-6-10-19(11-7-16)27-14-18(25)13-23-20(26)22-12-15-4-8-17(24)9-5-15/h4-11,18,24-25H,12-14H2,1-3H3,(H2,22,23,26)
InChIKeyRYOATZNXIXKLGH-UHFFFAOYSA-N
XLogP2.93
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxybenzamide
CID 7276796
1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 10405576
1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane
CID 143580549
1-tert-butyl-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 110774962
1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108882974
(2R)-N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-phenoxypropanamide
CID 7318514
1-benzyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]urea
CID 110904579
(2S)-N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-phenoxypropanamide
CID 7318513
4-tert-butyl-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115577854
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879605
1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882982
methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate
CID 125470030

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3-[(4-hydroxyphenyl)methyl]urea?
The IUPAC name of 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3-[(4-hydroxyphenyl)methyl]urea (CID 121495478) is 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3-[(4-hydroxyphenyl)methyl]urea.
What is the SMILES notation for 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3-[(4-hydroxyphenyl)methyl]urea?
The canonical SMILES for 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3-[(4-hydroxyphenyl)methyl]urea is CC(C)(C)c1ccc(OCC(O)CNC(=O)NCc2ccc(O)cc2)cc1.
What is the InChIKey of 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3-[(4-hydroxyphenyl)methyl]urea?
The InChIKey is RYOATZNXIXKLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-21(2,3)16-6-10-19(11-7-16)27-14-18(25)13-23-20(26)22-12-15-4-8-17(24)9-5-15/h4-11,18,24-25H,12-14H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3-[(4-hydroxyphenyl)methyl]urea?
1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3-[(4-hydroxyphenyl)methyl]urea has a molecular weight of 372.47 g/mol, XLogP of 2.93, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3-[(4-hydroxyphenyl)methyl]urea is sourced from PubChem (CID 121495478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).