1-(1,4-dioxan-2-ylmethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

C18H26N2O3 — CID 2902662

IUPAC1-(1,4-dioxan-2-ylmethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NCC2COCCO2)c1
InChIInChI=1S/C18H26N2O3/c1-13(2)14-6-5-7-15(10-14)18(3,4)20-17(21)19-11-16-12-22-8-9-23-16/h5-7,10,16H,1,8-9,11-12H2,2-4H3,(H2,19,20,21)
InChIKeyMXPOLLOVAUKVOC-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.67
Rot. Bonds5

About 1-(1,4-dioxan-2-ylmethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

1-(1,4-dioxan-2-ylmethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (PubChem CID 2902662) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
PubChem CID2902662
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NCC2COCCO2)c1
InChIInChI=1S/C18H26N2O3/c1-13(2)14-6-5-7-15(10-14)18(3,4)20-17(21)19-11-16-12-22-8-9-23-16/h5-7,10,16H,1,8-9,11-12H2,2-4H3,(H2,19,20,21)
InChIKeyMXPOLLOVAUKVOC-UHFFFAOYSA-N
XLogP2.67
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (CID 2902662) is 1-(1,4-dioxan-2-ylmethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is C=C(C)c1cccc(C(C)(C)NC(=O)NCC2COCCO2)c1.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The InChIKey is MXPOLLOVAUKVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13(2)14-6-5-7-15(10-14)18(3,4)20-17(21)19-11-16-12-22-8-9-23-16/h5-7,10,16H,1,8-9,11-12H2,2-4H3,(H2,19,20,21).
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
1-(1,4-dioxan-2-ylmethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea has a molecular weight of 318.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is sourced from PubChem (CID 2902662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).