(2,5-dichlorophenyl) 1-(N-ethyl-3-methylanilino)ethyl carbonate

C18H19Cl2NO3 — CID 70631739

IUPAC(2,5-dichlorophenyl) 1-(N-ethyl-3-methylanilino)ethyl carbonate
SMILESCCN(c1cccc(C)c1)C(C)OC(=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H19Cl2NO3/c1-4-21(15-7-5-6-12(2)10-15)13(3)23-18(22)24-17-11-14(19)8-9-16(17)20/h5-11,13H,4H2,1-3H3
InChIKeyDFSAQQAEECNGJY-UHFFFAOYSA-N
MW368.26 g/mol
LogP5.69
Rot. Bonds5

About (2,5-dichlorophenyl) 1-(N-ethyl-3-methylanilino)ethyl carbonate

(2,5-dichlorophenyl) 1-(N-ethyl-3-methylanilino)ethyl carbonate (PubChem CID 70631739) has the molecular formula C18H19Cl2NO3 and a molecular weight of 368.26 g/mol. Its IUPAC name is (2,5-dichlorophenyl) 1-(N-ethyl-3-methylanilino)ethyl carbonate.

Molecular Properties

Compound Name(2,5-dichlorophenyl) 1-(N-ethyl-3-methylanilino)ethyl carbonate
PubChem CID70631739
Molecular FormulaC18H19Cl2NO3
Molecular Weight368.26 g/mol
Exact Mass367.07
IUPAC Name(2,5-dichlorophenyl) 1-(N-ethyl-3-methylanilino)ethyl carbonate
SMILESCCN(c1cccc(C)c1)C(C)OC(=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H19Cl2NO3/c1-4-21(15-7-5-6-12(2)10-15)13(3)23-18(22)24-17-11-14(19)8-9-16(17)20/h5-11,13H,4H2,1-3H3
InChIKeyDFSAQQAEECNGJY-UHFFFAOYSA-N
XLogP5.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.26
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl) 1-(N-ethyl-3-methylanilino)ethyl carbonate?
The IUPAC name of (2,5-dichlorophenyl) 1-(N-ethyl-3-methylanilino)ethyl carbonate (CID 70631739) is (2,5-dichlorophenyl) 1-(N-ethyl-3-methylanilino)ethyl carbonate.
What is the SMILES notation for (2,5-dichlorophenyl) 1-(N-ethyl-3-methylanilino)ethyl carbonate?
The canonical SMILES for (2,5-dichlorophenyl) 1-(N-ethyl-3-methylanilino)ethyl carbonate is CCN(c1cccc(C)c1)C(C)OC(=O)Oc1cc(Cl)ccc1Cl.
What is the InChIKey of (2,5-dichlorophenyl) 1-(N-ethyl-3-methylanilino)ethyl carbonate?
The InChIKey is DFSAQQAEECNGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO3/c1-4-21(15-7-5-6-12(2)10-15)13(3)23-18(22)24-17-11-14(19)8-9-16(17)20/h5-11,13H,4H2,1-3H3.
What are the key properties of (2,5-dichlorophenyl) 1-(N-ethyl-3-methylanilino)ethyl carbonate?
(2,5-dichlorophenyl) 1-(N-ethyl-3-methylanilino)ethyl carbonate has a molecular weight of 368.26 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl) 1-(N-ethyl-3-methylanilino)ethyl carbonate is sourced from PubChem (CID 70631739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).