[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl] N-cyclohexylcarbamate

C19H22Cl2N4O5 — CID 142713558

IUPAC[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl] N-cyclohexylcarbamate
SMILESCOc1nc([N+](=O)[O-])cn1CC(OC(=O)NC1CCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H22Cl2N4O5/c1-29-18-23-17(25(27)28)11-24(18)10-16(14-8-7-12(20)9-15(14)21)30-19(26)22-13-5-3-2-4-6-13/h7-9,11,13,16H,2-6,10H2,1H3,(H,22,26)
InChIKeyWFJLSDFLJQNRDF-UHFFFAOYSA-N
MW457.31 g/mol
LogP4.91
Rot. Bonds7

About [1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl] N-cyclohexylcarbamate

[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl] N-cyclohexylcarbamate (PubChem CID 142713558) has the molecular formula C19H22Cl2N4O5 and a molecular weight of 457.31 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl] N-cyclohexylcarbamate
PubChem CID142713558
Molecular FormulaC19H22Cl2N4O5
Molecular Weight457.31 g/mol
Exact Mass456.10
IUPAC Name[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl] N-cyclohexylcarbamate
SMILESCOc1nc([N+](=O)[O-])cn1CC(OC(=O)NC1CCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H22Cl2N4O5/c1-29-18-23-17(25(27)28)11-24(18)10-16(14-8-7-12(20)9-15(14)21)30-19(26)22-13-5-3-2-4-6-13/h7-9,11,13,16H,2-6,10H2,1H3,(H,22,26)
InChIKeyWFJLSDFLJQNRDF-UHFFFAOYSA-N
XLogP4.91
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone
CID 142707361
[1-[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl]triazol-4-yl]methanol
CID 71618706
N-cyclohexyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 47458927
N-cycloheptyl-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 4774730
2-(cyclohexylamino)-2-(2,4-dichlorophenyl)acetamide
CID 54894576
N-(4-chlorophenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-nitrobenzamide
CID 154709281
1-(5-chloro-2-methoxyphenyl)-3-cyclododecylurea
CID 108875500
2-(5-chloro-2-methoxyanilino)-N-cyclohexylpropanamide
CID 43083885
[9H-fluoren-9-yl-(2-nitrophenyl)methyl] N-cyclohexylcarbamate
CID 102252212
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 2565835
1-[2-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)ethyl]-4-cyclohexyltriazole
CID 71597377
methyl 6-chloro-4-[2-(cyclohexylamino)-2-oxoethoxy]quinoline-2-carboxylate
CID 53113141

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl] N-cyclohexylcarbamate?
The IUPAC name of [1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl] N-cyclohexylcarbamate (CID 142713558) is [1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl] N-cyclohexylcarbamate.
What is the SMILES notation for [1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl] N-cyclohexylcarbamate?
The canonical SMILES for [1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl] N-cyclohexylcarbamate is COc1nc([N+](=O)[O-])cn1CC(OC(=O)NC1CCCCC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl] N-cyclohexylcarbamate?
The InChIKey is WFJLSDFLJQNRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O5/c1-29-18-23-17(25(27)28)11-24(18)10-16(14-8-7-12(20)9-15(14)21)30-19(26)22-13-5-3-2-4-6-13/h7-9,11,13,16H,2-6,10H2,1H3,(H,22,26).
What are the key properties of [1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl] N-cyclohexylcarbamate?
[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl] N-cyclohexylcarbamate has a molecular weight of 457.31 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl] N-cyclohexylcarbamate is sourced from PubChem (CID 142713558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).