1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]piperidine-2,6-dione

C17H21N3O4 — CID 5204145

IUPAC1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]piperidine-2,6-dione
SMILESC=C(C)CN(CC)c1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O4/c1-4-18(11-12(2)3)14-9-8-13(10-15(14)20(23)24)19-16(21)6-5-7-17(19)22/h8-10H,2,4-7,11H2,1,3H3
InChIKeyVWOVQZVGCDMONF-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.04
Rot. Bonds6

About 1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]piperidine-2,6-dione

1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]piperidine-2,6-dione (PubChem CID 5204145) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]piperidine-2,6-dione
PubChem CID5204145
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]piperidine-2,6-dione
SMILESC=C(C)CN(CC)c1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O4/c1-4-18(11-12(2)3)14-9-8-13(10-15(14)20(23)24)19-16(21)6-5-7-17(19)22/h8-10H,2,4-7,11H2,1,3H3
InChIKeyVWOVQZVGCDMONF-UHFFFAOYSA-N
XLogP3.04
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]piperidine-2,6-dione?
The IUPAC name of 1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]piperidine-2,6-dione (CID 5204145) is 1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]piperidine-2,6-dione.
What is the SMILES notation for 1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]piperidine-2,6-dione?
The canonical SMILES for 1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]piperidine-2,6-dione is C=C(C)CN(CC)c1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]piperidine-2,6-dione?
The InChIKey is VWOVQZVGCDMONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-4-18(11-12(2)3)14-9-8-13(10-15(14)20(23)24)19-16(21)6-5-7-17(19)22/h8-10H,2,4-7,11H2,1,3H3.
What are the key properties of 1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]piperidine-2,6-dione?
1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]piperidine-2,6-dione has a molecular weight of 331.37 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]piperidine-2,6-dione is sourced from PubChem (CID 5204145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).