2-[(2-chloro-4-nitrobenzoyl)amino]ethyl 3-phenylpropanoate

C18H17ClN2O5 — CID 47600442

IUPAC2-[(2-chloro-4-nitrobenzoyl)amino]ethyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OCCNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H17ClN2O5/c19-16-12-14(21(24)25)7-8-15(16)18(23)20-10-11-26-17(22)9-6-13-4-2-1-3-5-13/h1-5,7-8,12H,6,9-11H2,(H,20,23)
InChIKeyVKBMZKSPQGQGDP-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.15
Rot. Bonds8

About 2-[(2-chloro-4-nitrobenzoyl)amino]ethyl 3-phenylpropanoate

2-[(2-chloro-4-nitrobenzoyl)amino]ethyl 3-phenylpropanoate (PubChem CID 47600442) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitrobenzoyl)amino]ethyl 3-phenylpropanoate.

Molecular Properties

Compound Name2-[(2-chloro-4-nitrobenzoyl)amino]ethyl 3-phenylpropanoate
PubChem CID47600442
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name2-[(2-chloro-4-nitrobenzoyl)amino]ethyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OCCNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H17ClN2O5/c19-16-12-14(21(24)25)7-8-15(16)18(23)20-10-11-26-17(22)9-6-13-4-2-1-3-5-13/h1-5,7-8,12H,6,9-11H2,(H,20,23)
InChIKeyVKBMZKSPQGQGDP-UHFFFAOYSA-N
XLogP3.15
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide
CID 51092469
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869
2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 7916963
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
CID 26549686
2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 16613767
2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
CID 103919226
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
2-chloro-N-[(2-hydroxyphenyl)methyl]-4-nitrobenzamide
CID 115598875
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 18104474

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitrobenzoyl)amino]ethyl 3-phenylpropanoate?
The IUPAC name of 2-[(2-chloro-4-nitrobenzoyl)amino]ethyl 3-phenylpropanoate (CID 47600442) is 2-[(2-chloro-4-nitrobenzoyl)amino]ethyl 3-phenylpropanoate.
What is the SMILES notation for 2-[(2-chloro-4-nitrobenzoyl)amino]ethyl 3-phenylpropanoate?
The canonical SMILES for 2-[(2-chloro-4-nitrobenzoyl)amino]ethyl 3-phenylpropanoate is O=C(CCc1ccccc1)OCCNC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-nitrobenzoyl)amino]ethyl 3-phenylpropanoate?
The InChIKey is VKBMZKSPQGQGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c19-16-12-14(21(24)25)7-8-15(16)18(23)20-10-11-26-17(22)9-6-13-4-2-1-3-5-13/h1-5,7-8,12H,6,9-11H2,(H,20,23).
What are the key properties of 2-[(2-chloro-4-nitrobenzoyl)amino]ethyl 3-phenylpropanoate?
2-[(2-chloro-4-nitrobenzoyl)amino]ethyl 3-phenylpropanoate has a molecular weight of 376.80 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitrobenzoyl)amino]ethyl 3-phenylpropanoate is sourced from PubChem (CID 47600442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).