3-[3-chloro-4-(2-methylbut-3-yn-2-yloxymethoxy)phenyl]-1-methoxy-1-methylurea

C15H19ClN2O4 — CID 88820793

IUPAC3-[3-chloro-4-(2-methylbut-3-yn-2-yloxymethoxy)phenyl]-1-methoxy-1-methylurea
SMILESC#CC(C)(C)OCOc1ccc(NC(=O)N(C)OC)cc1Cl
InChIInChI=1S/C15H19ClN2O4/c1-6-15(2,3)22-10-21-13-8-7-11(9-12(13)16)17-14(19)18(4)20-5/h1,7-9H,10H2,2-5H3,(H,17,19)
InChIKeyGQGDKBBKABKOCV-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.13
Rot. Bonds6

About 3-[3-chloro-4-(2-methylbut-3-yn-2-yloxymethoxy)phenyl]-1-methoxy-1-methylurea

3-[3-chloro-4-(2-methylbut-3-yn-2-yloxymethoxy)phenyl]-1-methoxy-1-methylurea (PubChem CID 88820793) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is 3-[3-chloro-4-(2-methylbut-3-yn-2-yloxymethoxy)phenyl]-1-methoxy-1-methylurea.

Molecular Properties

Compound Name3-[3-chloro-4-(2-methylbut-3-yn-2-yloxymethoxy)phenyl]-1-methoxy-1-methylurea
PubChem CID88820793
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Name3-[3-chloro-4-(2-methylbut-3-yn-2-yloxymethoxy)phenyl]-1-methoxy-1-methylurea
SMILESC#CC(C)(C)OCOc1ccc(NC(=O)N(C)OC)cc1Cl
InChIInChI=1S/C15H19ClN2O4/c1-6-15(2,3)22-10-21-13-8-7-11(9-12(13)16)17-14(19)18(4)20-5/h1,7-9H,10H2,2-5H3,(H,17,19)
InChIKeyGQGDKBBKABKOCV-UHFFFAOYSA-N
XLogP3.13
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-4-ethoxyphenyl)-1,1-dimethylurea
CID 19834572
N-[[2-chloro-4-[[methoxy(methyl)carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
CID 134111017
3-[3-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]-1-methoxy-1-methylurea
CID 12801927
3-[3-chloro-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]-1-methoxy-1-methylurea
CID 88724929
3-(3-ethoxy-4-methylphenyl)-1-methoxy-1-methylurea
CID 117059873
tris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea)
CID 173361300
3-[3-chloro-4-[(E)-3-(4-methylphenyl)prop-2-enoxy]phenyl]-1,1-dimethylurea
CID 12760590
3-[4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methoxy]-3-chlorophenyl]-1,1-dimethylurea
CID 122174322
3-[3-chloro-4-(2-phenylethoxy)phenyl]-1,1-diethylurea
CID 12942091
N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-(2-chlorophenoxy)acetamide
CID 55611272
1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea
CID 10245038
3-amino-N-(3-chloro-4-ethoxyphenyl)-2,2-dimethylpropanamide
CID 81489227

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(2-methylbut-3-yn-2-yloxymethoxy)phenyl]-1-methoxy-1-methylurea?
The IUPAC name of 3-[3-chloro-4-(2-methylbut-3-yn-2-yloxymethoxy)phenyl]-1-methoxy-1-methylurea (CID 88820793) is 3-[3-chloro-4-(2-methylbut-3-yn-2-yloxymethoxy)phenyl]-1-methoxy-1-methylurea.
What is the SMILES notation for 3-[3-chloro-4-(2-methylbut-3-yn-2-yloxymethoxy)phenyl]-1-methoxy-1-methylurea?
The canonical SMILES for 3-[3-chloro-4-(2-methylbut-3-yn-2-yloxymethoxy)phenyl]-1-methoxy-1-methylurea is C#CC(C)(C)OCOc1ccc(NC(=O)N(C)OC)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-(2-methylbut-3-yn-2-yloxymethoxy)phenyl]-1-methoxy-1-methylurea?
The InChIKey is GQGDKBBKABKOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4/c1-6-15(2,3)22-10-21-13-8-7-11(9-12(13)16)17-14(19)18(4)20-5/h1,7-9H,10H2,2-5H3,(H,17,19).
What are the key properties of 3-[3-chloro-4-(2-methylbut-3-yn-2-yloxymethoxy)phenyl]-1-methoxy-1-methylurea?
3-[3-chloro-4-(2-methylbut-3-yn-2-yloxymethoxy)phenyl]-1-methoxy-1-methylurea has a molecular weight of 326.78 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(2-methylbut-3-yn-2-yloxymethoxy)phenyl]-1-methoxy-1-methylurea is sourced from PubChem (CID 88820793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).