1-(3,4-dichlorophenyl)-1-(1-ethoxyprop-2-enyl)-3,3-dimethylurea

C14H18Cl2N2O2 — CID 54005265

IUPAC1-(3,4-dichlorophenyl)-1-(1-ethoxyprop-2-enyl)-3,3-dimethylurea
SMILESC=CC(OCC)N(C(=O)N(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2N2O2/c1-5-13(20-6-2)18(14(19)17(3)4)10-7-8-11(15)12(16)9-10/h5,7-9,13H,1,6H2,2-4H3
InChIKeyKOKNXYMDGGNFOO-UHFFFAOYSA-N
MW317.22 g/mol
LogP4.03
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-1-(1-ethoxyprop-2-enyl)-3,3-dimethylurea

1-(3,4-dichlorophenyl)-1-(1-ethoxyprop-2-enyl)-3,3-dimethylurea (PubChem CID 54005265) has the molecular formula C14H18Cl2N2O2 and a molecular weight of 317.22 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-1-(1-ethoxyprop-2-enyl)-3,3-dimethylurea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-1-(1-ethoxyprop-2-enyl)-3,3-dimethylurea
PubChem CID54005265
Molecular FormulaC14H18Cl2N2O2
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name1-(3,4-dichlorophenyl)-1-(1-ethoxyprop-2-enyl)-3,3-dimethylurea
SMILESC=CC(OCC)N(C(=O)N(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2N2O2/c1-5-13(20-6-2)18(14(19)17(3)4)10-7-8-11(15)12(16)9-10/h5,7-9,13H,1,6H2,2-4H3
InChIKeyKOKNXYMDGGNFOO-UHFFFAOYSA-N
XLogP4.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-1-(1-ethoxyprop-2-enyl)-3,3-dimethylurea?
The IUPAC name of 1-(3,4-dichlorophenyl)-1-(1-ethoxyprop-2-enyl)-3,3-dimethylurea (CID 54005265) is 1-(3,4-dichlorophenyl)-1-(1-ethoxyprop-2-enyl)-3,3-dimethylurea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-1-(1-ethoxyprop-2-enyl)-3,3-dimethylurea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-1-(1-ethoxyprop-2-enyl)-3,3-dimethylurea is C=CC(OCC)N(C(=O)N(C)C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-1-(1-ethoxyprop-2-enyl)-3,3-dimethylurea?
The InChIKey is KOKNXYMDGGNFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O2/c1-5-13(20-6-2)18(14(19)17(3)4)10-7-8-11(15)12(16)9-10/h5,7-9,13H,1,6H2,2-4H3.
What are the key properties of 1-(3,4-dichlorophenyl)-1-(1-ethoxyprop-2-enyl)-3,3-dimethylurea?
1-(3,4-dichlorophenyl)-1-(1-ethoxyprop-2-enyl)-3,3-dimethylurea has a molecular weight of 317.22 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-1-(1-ethoxyprop-2-enyl)-3,3-dimethylurea is sourced from PubChem (CID 54005265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).