1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea

C18H25N3O3 — CID 111976858

IUPAC1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea
SMILESCc1noc(C)c1CCCNC(=O)NC(CO)Cc1ccccc1
InChIInChI=1S/C18H25N3O3/c1-13-17(14(2)24-21-13)9-6-10-19-18(23)20-16(12-22)11-15-7-4-3-5-8-15/h3-5,7-8,16,22H,6,9-12H2,1-2H3,(H2,19,20,23)
InChIKeyPMTIKKNJAAOLGO-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.13
Rot. Bonds8

About 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea

1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea (PubChem CID 111976858) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea
PubChem CID111976858
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea
SMILESCc1noc(C)c1CCCNC(=O)NC(CO)Cc1ccccc1
InChIInChI=1S/C18H25N3O3/c1-13-17(14(2)24-21-13)9-6-10-19-18(23)20-16(12-22)11-15-7-4-3-5-8-15/h3-5,7-8,16,22H,6,9-12H2,1-2H3,(H2,19,20,23)
InChIKeyPMTIKKNJAAOLGO-UHFFFAOYSA-N
XLogP2.13
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 111108502
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-phenylpropan-1-ol
CID 63260892
(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-phenylpropan-1-ol
CID 102610247
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 111976785
1-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 97062858
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
1-[2-(3-hydroxyphenyl)ethyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 110924433
methyl 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-phenylpropanoate
CID 51072879
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoylamino]-5-phenylpentanoic acid
CID 122007597
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111976854
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 96543810
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(2-methylprop-2-enyl)urea
CID 91650522

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea?
The IUPAC name of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea (CID 111976858) is 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea.
What is the SMILES notation for 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea?
The canonical SMILES for 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea is Cc1noc(C)c1CCCNC(=O)NC(CO)Cc1ccccc1.
What is the InChIKey of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea?
The InChIKey is PMTIKKNJAAOLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-13-17(14(2)24-21-13)9-6-10-19-18(23)20-16(12-22)11-15-7-4-3-5-8-15/h3-5,7-8,16,22H,6,9-12H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea?
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea has a molecular weight of 331.42 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea is sourced from PubChem (CID 111976858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).