ethyl 3-[(3-hex-1-enyl-5-nitrobenzoyl)amino]propanoate

C18H24N2O5 — CID 139665468

IUPACethyl 3-[(3-hex-1-enyl-5-nitrobenzoyl)amino]propanoate
SMILESCCCCC=Cc1cc(C(=O)NCCC(=O)OCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O5/c1-3-5-6-7-8-14-11-15(13-16(12-14)20(23)24)18(22)19-10-9-17(21)25-4-2/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,19,22)
InChIKeyRALUMFYHKGCYNF-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.48
Rot. Bonds10

About ethyl 3-[(3-hex-1-enyl-5-nitrobenzoyl)amino]propanoate

ethyl 3-[(3-hex-1-enyl-5-nitrobenzoyl)amino]propanoate (PubChem CID 139665468) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl 3-[(3-hex-1-enyl-5-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-hex-1-enyl-5-nitrobenzoyl)amino]propanoate
PubChem CID139665468
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nameethyl 3-[(3-hex-1-enyl-5-nitrobenzoyl)amino]propanoate
SMILESCCCCC=Cc1cc(C(=O)NCCC(=O)OCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O5/c1-3-5-6-7-8-14-11-15(13-16(12-14)20(23)24)18(22)19-10-9-17(21)25-4-2/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,19,22)
InChIKeyRALUMFYHKGCYNF-UHFFFAOYSA-N
XLogP3.48
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.48
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

ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate
CID 78993945
1,3-dinitro-5-[(E)-octadec-1-enyl]benzene
CID 11395996
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
N-butyl-3-hydroxy-5-nitrobenzamide
CID 125116137
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
propyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 9265621
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
(2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 18269497
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987
ethyl 2-[(3-fluoro-5-nitrobenzoyl)amino]acetate
CID 78953187
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-hex-1-enyl-5-nitrobenzoyl)amino]propanoate?
The IUPAC name of ethyl 3-[(3-hex-1-enyl-5-nitrobenzoyl)amino]propanoate (CID 139665468) is ethyl 3-[(3-hex-1-enyl-5-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(3-hex-1-enyl-5-nitrobenzoyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(3-hex-1-enyl-5-nitrobenzoyl)amino]propanoate is CCCCC=Cc1cc(C(=O)NCCC(=O)OCC)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(3-hex-1-enyl-5-nitrobenzoyl)amino]propanoate?
The InChIKey is RALUMFYHKGCYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-3-5-6-7-8-14-11-15(13-16(12-14)20(23)24)18(22)19-10-9-17(21)25-4-2/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,19,22).
What are the key properties of ethyl 3-[(3-hex-1-enyl-5-nitrobenzoyl)amino]propanoate?
ethyl 3-[(3-hex-1-enyl-5-nitrobenzoyl)amino]propanoate has a molecular weight of 348.40 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-hex-1-enyl-5-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 139665468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).