4-(N-ethoxy-C-propylcarbonimidoyl)-1-(4-nitrobenzoyl)piperidine-3,5-dione

C18H21N3O6 — CID 54457322

IUPAC4-(N-ethoxy-C-propylcarbonimidoyl)-1-(4-nitrobenzoyl)piperidine-3,5-dione
SMILESCCCC(=NOCC)C1C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1=O
InChIInChI=1S/C18H21N3O6/c1-3-5-14(19-27-4-2)17-15(22)10-20(11-16(17)23)18(24)12-6-8-13(9-7-12)21(25)26/h6-9,17H,3-5,10-11H2,1-2H3
InChIKeyWZCUZLITHFBUCI-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.00
Rot. Bonds7

About 4-(N-ethoxy-C-propylcarbonimidoyl)-1-(4-nitrobenzoyl)piperidine-3,5-dione

4-(N-ethoxy-C-propylcarbonimidoyl)-1-(4-nitrobenzoyl)piperidine-3,5-dione (PubChem CID 54457322) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is 4-(N-ethoxy-C-propylcarbonimidoyl)-1-(4-nitrobenzoyl)piperidine-3,5-dione.

Molecular Properties

Compound Name4-(N-ethoxy-C-propylcarbonimidoyl)-1-(4-nitrobenzoyl)piperidine-3,5-dione
PubChem CID54457322
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name4-(N-ethoxy-C-propylcarbonimidoyl)-1-(4-nitrobenzoyl)piperidine-3,5-dione
SMILESCCCC(=NOCC)C1C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1=O
InChIInChI=1S/C18H21N3O6/c1-3-5-14(19-27-4-2)17-15(22)10-20(11-16(17)23)18(24)12-6-8-13(9-7-12)21(25)26/h6-9,17H,3-5,10-11H2,1-2H3
InChIKeyWZCUZLITHFBUCI-UHFFFAOYSA-N
XLogP2.00
TPSA119.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-ethoxy-1-(4-nitrophenyl)ethanimine
CID 75864218
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one
CID 135815804
5-ethoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 3077934
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
[1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone
CID 4520790
[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-(4-nitrophenyl)methanone
CID 114509311
(3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone
CID 80678087
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione
CID 788372
(4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4032993

Frequently Asked Questions

What is the IUPAC name of 4-(N-ethoxy-C-propylcarbonimidoyl)-1-(4-nitrobenzoyl)piperidine-3,5-dione?
The IUPAC name of 4-(N-ethoxy-C-propylcarbonimidoyl)-1-(4-nitrobenzoyl)piperidine-3,5-dione (CID 54457322) is 4-(N-ethoxy-C-propylcarbonimidoyl)-1-(4-nitrobenzoyl)piperidine-3,5-dione.
What is the SMILES notation for 4-(N-ethoxy-C-propylcarbonimidoyl)-1-(4-nitrobenzoyl)piperidine-3,5-dione?
The canonical SMILES for 4-(N-ethoxy-C-propylcarbonimidoyl)-1-(4-nitrobenzoyl)piperidine-3,5-dione is CCCC(=NOCC)C1C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1=O.
What is the InChIKey of 4-(N-ethoxy-C-propylcarbonimidoyl)-1-(4-nitrobenzoyl)piperidine-3,5-dione?
The InChIKey is WZCUZLITHFBUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-3-5-14(19-27-4-2)17-15(22)10-20(11-16(17)23)18(24)12-6-8-13(9-7-12)21(25)26/h6-9,17H,3-5,10-11H2,1-2H3.
What are the key properties of 4-(N-ethoxy-C-propylcarbonimidoyl)-1-(4-nitrobenzoyl)piperidine-3,5-dione?
4-(N-ethoxy-C-propylcarbonimidoyl)-1-(4-nitrobenzoyl)piperidine-3,5-dione has a molecular weight of 375.38 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-ethoxy-C-propylcarbonimidoyl)-1-(4-nitrobenzoyl)piperidine-3,5-dione is sourced from PubChem (CID 54457322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).