3-(4-butylphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea

C17H26N2O3 — CID 118795545

IUPAC3-(4-butylphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
SMILESCCCCc1ccc(NC(=O)N(C)CC2COCCO2)cc1
InChIInChI=1S/C17H26N2O3/c1-3-4-5-14-6-8-15(9-7-14)18-17(20)19(2)12-16-13-21-10-11-22-16/h6-9,16H,3-5,10-13H2,1-2H3,(H,18,20)
InChIKeyJUPRULXHOVRSRN-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.91
Rot. Bonds6

About 3-(4-butylphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea

3-(4-butylphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea (PubChem CID 118795545) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-(4-butylphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea.

Molecular Properties

Compound Name3-(4-butylphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
PubChem CID118795545
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name3-(4-butylphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
SMILESCCCCc1ccc(NC(=O)N(C)CC2COCCO2)cc1
InChIInChI=1S/C17H26N2O3/c1-3-4-5-14-6-8-15(9-7-14)18-17(20)19(2)12-16-13-21-10-11-22-16/h6-9,16H,3-5,10-13H2,1-2H3,(H,18,20)
InChIKeyJUPRULXHOVRSRN-UHFFFAOYSA-N
XLogP2.91
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-butylphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea
CID 125176934
3-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea
CID 3723720
1,4-dioxan-2-ylmethyl(methyl)carbamic acid
CID 68851137
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
N-(4-butylphenyl)-2-(methoxymethyl)morpholine-4-carboxamide
CID 71992880
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(5-fluoro-2-methylphenyl)methyl]-1-methylurea
CID 126448234
N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-N-methylbenzamide
CID 86287110
3-[4-(1-hydroxyethyl)phenyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61433968
N-(1,4-dioxan-2-ylmethyl)-N-methyl-3,3-diphenylpropanamide
CID 86286846
N-tert-butyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]benzamide
CID 94818819
11-[(2R)-1,4-dioxan-2-yl]-N-(4-methylphenyl)undecanamide
CID 7076150
1-(4-bromophenyl)-3-(4-butylphenyl)urea
CID 108869207

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea?
The IUPAC name of 3-(4-butylphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea (CID 118795545) is 3-(4-butylphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea.
What is the SMILES notation for 3-(4-butylphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea?
The canonical SMILES for 3-(4-butylphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea is CCCCc1ccc(NC(=O)N(C)CC2COCCO2)cc1.
What is the InChIKey of 3-(4-butylphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea?
The InChIKey is JUPRULXHOVRSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-3-4-5-14-6-8-15(9-7-14)18-17(20)19(2)12-16-13-21-10-11-22-16/h6-9,16H,3-5,10-13H2,1-2H3,(H,18,20).
What are the key properties of 3-(4-butylphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea?
3-(4-butylphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea has a molecular weight of 306.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea is sourced from PubChem (CID 118795545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).