[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate

C20H25N3O6 — CID 4840788

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
SMILESO=C(COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCC1=CCCCC1
InChIInChI=1S/C20H25N3O6/c24-18(21-12-10-15-4-2-1-3-5-15)14-29-19(25)11-13-22-20(26)16-6-8-17(9-7-16)23(27)28/h4,6-9H,1-3,5,10-14H2,(H,21,24)(H,22,26)
InChIKeyJVVIHKCWKWKEEU-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.26
Rot. Bonds10

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate (PubChem CID 4840788) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
PubChem CID4840788
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
SMILESO=C(COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCC1=CCCCC1
InChIInChI=1S/C20H25N3O6/c24-18(21-12-10-15-4-2-1-3-5-15)14-29-19(25)11-13-22-20(26)16-6-8-17(9-7-16)23(27)28/h4,6-9H,1-3,5,10-14H2,(H,21,24)(H,22,26)
InChIKeyJVVIHKCWKWKEEU-UHFFFAOYSA-N
XLogP2.26
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide
CID 24980436
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 29459999
[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 29200938
4-(aminomethyl)-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 43515270
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 35987408
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650631
propyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 9265621
ethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate
CID 4077220
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 4781473
(2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 18269497
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 9114387
N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide
CID 17385459

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate (CID 4840788) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate is O=C(COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
The InChIKey is JVVIHKCWKWKEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6/c24-18(21-12-10-15-4-2-1-3-5-15)14-29-19(25)11-13-22-20(26)16-6-8-17(9-7-16)23(27)28/h4,6-9H,1-3,5,10-14H2,(H,21,24)(H,22,26).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate has a molecular weight of 403.44 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 4840788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).