ethyl N-[(2,6-dichlorophenyl)-(ethoxycarbonylamino)methyl]carbamate

C13H16Cl2N2O4 — CID 124926176

IUPACethyl N-[(2,6-dichlorophenyl)-(ethoxycarbonylamino)methyl]carbamate
SMILESCCOC(=O)NC(NC(=O)OCC)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2N2O4/c1-3-20-12(18)16-11(17-13(19)21-4-2)10-8(14)6-5-7-9(10)15/h5-7,11H,3-4H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyGTICQQVJHIULAU-UHFFFAOYSA-N
MW335.19 g/mol
LogP3.48
Rot. Bonds5

About ethyl N-[(2,6-dichlorophenyl)-(ethoxycarbonylamino)methyl]carbamate

ethyl N-[(2,6-dichlorophenyl)-(ethoxycarbonylamino)methyl]carbamate (PubChem CID 124926176) has the molecular formula C13H16Cl2N2O4 and a molecular weight of 335.19 g/mol. Its IUPAC name is ethyl N-[(2,6-dichlorophenyl)-(ethoxycarbonylamino)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2,6-dichlorophenyl)-(ethoxycarbonylamino)methyl]carbamate
PubChem CID124926176
Molecular FormulaC13H16Cl2N2O4
Molecular Weight335.19 g/mol
Exact Mass334.05
IUPAC Nameethyl N-[(2,6-dichlorophenyl)-(ethoxycarbonylamino)methyl]carbamate
SMILESCCOC(=O)NC(NC(=O)OCC)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2N2O4/c1-3-20-12(18)16-11(17-13(19)21-4-2)10-8(14)6-5-7-9(10)15/h5-7,11H,3-4H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyGTICQQVJHIULAU-UHFFFAOYSA-N
XLogP3.48
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-dichlorobenzene;ethyl N-ethylcarbamate
CID 174679223
ethyl 3-(2,6-dichlorophenyl)butanoate
CID 145081083
diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate
CID 62393511
ethyl N-[1-(2-chlorophenyl)-2,2-dimethyl-3-oxopropyl]carbamate
CID 10334039
ethyl 2-(2,6-dichlorophenoxy)propanoate
CID 13177850
ethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]pentanoate
CID 83043683
ethyl 2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 54960145
ethyl (2R)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoate
CID 97028994
ethyl N-[(3-chloro-2-fluorophenyl)sulfonylamino]carbamate
CID 47309506
diethyl 2-[[2-(2,6-dichlorophenyl)acetyl]amino]propanedioate
CID 17435918
ethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397211
ethyl 2-[[2-(2,6-dichlorophenyl)acetyl]amino]propanoate
CID 19785916

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2,6-dichlorophenyl)-(ethoxycarbonylamino)methyl]carbamate?
The IUPAC name of ethyl N-[(2,6-dichlorophenyl)-(ethoxycarbonylamino)methyl]carbamate (CID 124926176) is ethyl N-[(2,6-dichlorophenyl)-(ethoxycarbonylamino)methyl]carbamate.
What is the SMILES notation for ethyl N-[(2,6-dichlorophenyl)-(ethoxycarbonylamino)methyl]carbamate?
The canonical SMILES for ethyl N-[(2,6-dichlorophenyl)-(ethoxycarbonylamino)methyl]carbamate is CCOC(=O)NC(NC(=O)OCC)c1c(Cl)cccc1Cl.
What is the InChIKey of ethyl N-[(2,6-dichlorophenyl)-(ethoxycarbonylamino)methyl]carbamate?
The InChIKey is GTICQQVJHIULAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O4/c1-3-20-12(18)16-11(17-13(19)21-4-2)10-8(14)6-5-7-9(10)15/h5-7,11H,3-4H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of ethyl N-[(2,6-dichlorophenyl)-(ethoxycarbonylamino)methyl]carbamate?
ethyl N-[(2,6-dichlorophenyl)-(ethoxycarbonylamino)methyl]carbamate has a molecular weight of 335.19 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2,6-dichlorophenyl)-(ethoxycarbonylamino)methyl]carbamate is sourced from PubChem (CID 124926176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).