[2-(cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

C23H23ClN2O6 — CID 2371253

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CCCCCC1
InChIInChI=1S/C23H23ClN2O6/c24-19-12-11-15(13-20(19)26(30)31)22(28)17-9-5-6-10-18(17)23(29)32-14-21(27)25-16-7-3-1-2-4-8-16/h5-6,9-13,16H,1-4,7-8,14H2,(H,25,27)
InChIKeyAWEVAFGPTHYXOX-UHFFFAOYSA-N
MW458.90 g/mol
LogP4.47
Rot. Bonds7

About [2-(cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

[2-(cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 2371253) has the molecular formula C23H23ClN2O6 and a molecular weight of 458.90 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID2371253
Molecular FormulaC23H23ClN2O6
Molecular Weight458.90 g/mol
Exact Mass458.12
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CCCCCC1
InChIInChI=1S/C23H23ClN2O6/c24-19-12-11-15(13-20(19)26(30)31)22(28)17-9-5-6-10-18(17)23(29)32-14-21(27)25-16-7-3-1-2-4-8-16/h5-6,9-13,16H,1-4,7-8,14H2,(H,25,27)
InChIKeyAWEVAFGPTHYXOX-UHFFFAOYSA-N
XLogP4.47
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 54.47
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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Related Compounds

[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
[2-(3-Cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2350847
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2402478
[2-(Methylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2405263
[2-(2,6-Dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2405965
2-Oxo-2-(propylamino)ethyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2407399
2-[(4-Chloro-3-nitrophenyl)-oxomethyl]benzoic acid [2-[di(propan-2-yl)amino]-2-oxoethyl] ester
CID 3904314
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 4234768
[1-(4-Benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 16309139
[2-Oxo-2-(3-phenylpropylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2376915
[2-(Cyclopentylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2391082
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2412928

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 2371253) is [2-(cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is AWEVAFGPTHYXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O6/c24-19-12-11-15(13-20(19)26(30)31)22(28)17-9-5-6-10-18(17)23(29)32-14-21(27)25-16-7-3-1-2-4-8-16/h5-6,9-13,16H,1-4,7-8,14H2,(H,25,27).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
[2-(cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 458.90 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 2371253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).