1-[4-(4-aminophenoxy)-3-(hydroxymethyl)phenyl]-3-propan-2-ylurea

C17H21N3O3 — CID 69343829

IUPAC1-[4-(4-aminophenoxy)-3-(hydroxymethyl)phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(Oc2ccc(N)cc2)c(CO)c1
InChIInChI=1S/C17H21N3O3/c1-11(2)19-17(22)20-14-5-8-16(12(9-14)10-21)23-15-6-3-13(18)4-7-15/h3-9,11,21H,10,18H2,1-2H3,(H2,19,20,22)
InChIKeyJBWMYKOZVIBULD-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.08
Rot. Bonds5

About 1-[4-(4-aminophenoxy)-3-(hydroxymethyl)phenyl]-3-propan-2-ylurea

1-[4-(4-aminophenoxy)-3-(hydroxymethyl)phenyl]-3-propan-2-ylurea (PubChem CID 69343829) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[4-(4-aminophenoxy)-3-(hydroxymethyl)phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-(4-aminophenoxy)-3-(hydroxymethyl)phenyl]-3-propan-2-ylurea
PubChem CID69343829
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-[4-(4-aminophenoxy)-3-(hydroxymethyl)phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(Oc2ccc(N)cc2)c(CO)c1
InChIInChI=1S/C17H21N3O3/c1-11(2)19-17(22)20-14-5-8-16(12(9-14)10-21)23-15-6-3-13(18)4-7-15/h3-9,11,21H,10,18H2,1-2H3,(H2,19,20,22)
InChIKeyJBWMYKOZVIBULD-UHFFFAOYSA-N
XLogP3.08
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminophenoxy)-3-(hydroxymethyl)phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-(4-aminophenoxy)-3-(hydroxymethyl)phenyl]-3-propan-2-ylurea (CID 69343829) is 1-[4-(4-aminophenoxy)-3-(hydroxymethyl)phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-(4-aminophenoxy)-3-(hydroxymethyl)phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-(4-aminophenoxy)-3-(hydroxymethyl)phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(Oc2ccc(N)cc2)c(CO)c1.
What is the InChIKey of 1-[4-(4-aminophenoxy)-3-(hydroxymethyl)phenyl]-3-propan-2-ylurea?
The InChIKey is JBWMYKOZVIBULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11(2)19-17(22)20-14-5-8-16(12(9-14)10-21)23-15-6-3-13(18)4-7-15/h3-9,11,21H,10,18H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[4-(4-aminophenoxy)-3-(hydroxymethyl)phenyl]-3-propan-2-ylurea?
1-[4-(4-aminophenoxy)-3-(hydroxymethyl)phenyl]-3-propan-2-ylurea has a molecular weight of 315.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminophenoxy)-3-(hydroxymethyl)phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 69343829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).