methyl 3-[[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-cyclohexylamino]-4-nitrobenzoate

C28H34ClN3O5 — CID 135004647

IUPACmethyl 3-[[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-cyclohexylamino]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(N(C2CCCCC2)C(C(=O)NC2CCCCC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C28H34ClN3O5/c1-37-28(34)20-14-17-24(32(35)36)25(18-20)31(23-10-6-3-7-11-23)26(19-12-15-21(29)16-13-19)27(33)30-22-8-4-2-5-9-22/h12-18,22-23,26H,2-11H2,1H3,(H,30,33)
InChIKeyARVWMKKGJSGCFL-UHFFFAOYSA-N
MW528.05 g/mol
LogP6.36
Rot. Bonds8

About methyl 3-[[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-cyclohexylamino]-4-nitrobenzoate

methyl 3-[[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-cyclohexylamino]-4-nitrobenzoate (PubChem CID 135004647) has the molecular formula C28H34ClN3O5 and a molecular weight of 528.05 g/mol. Its IUPAC name is methyl 3-[[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-cyclohexylamino]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-cyclohexylamino]-4-nitrobenzoate
PubChem CID135004647
Molecular FormulaC28H34ClN3O5
Molecular Weight528.05 g/mol
Exact Mass527.22
IUPAC Namemethyl 3-[[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-cyclohexylamino]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(N(C2CCCCC2)C(C(=O)NC2CCCCC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C28H34ClN3O5/c1-37-28(34)20-14-17-24(32(35)36)25(18-20)31(23-10-6-3-7-11-23)26(19-12-15-21(29)16-13-19)27(33)30-22-8-4-2-5-9-22/h12-18,22-23,26H,2-11H2,1H3,(H,30,33)
InChIKeyARVWMKKGJSGCFL-UHFFFAOYSA-N
XLogP6.36
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.05
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-cyclohexylamino]-4-nitrobenzoate?
The IUPAC name of methyl 3-[[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-cyclohexylamino]-4-nitrobenzoate (CID 135004647) is methyl 3-[[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-cyclohexylamino]-4-nitrobenzoate.
What is the SMILES notation for methyl 3-[[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-cyclohexylamino]-4-nitrobenzoate?
The canonical SMILES for methyl 3-[[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-cyclohexylamino]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(N(C2CCCCC2)C(C(=O)NC2CCCCC2)c2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-cyclohexylamino]-4-nitrobenzoate?
The InChIKey is ARVWMKKGJSGCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O5/c1-37-28(34)20-14-17-24(32(35)36)25(18-20)31(23-10-6-3-7-11-23)26(19-12-15-21(29)16-13-19)27(33)30-22-8-4-2-5-9-22/h12-18,22-23,26H,2-11H2,1H3,(H,30,33).
What are the key properties of methyl 3-[[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-cyclohexylamino]-4-nitrobenzoate?
methyl 3-[[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-cyclohexylamino]-4-nitrobenzoate has a molecular weight of 528.05 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-cyclohexylamino]-4-nitrobenzoate is sourced from PubChem (CID 135004647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).