1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione

C17H23N3O5 — CID 24761455

IUPAC1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione
SMILESCC(C)OCCCNc1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O5/c1-12(2)25-10-4-9-18-14-8-7-13(11-15(14)20(23)24)19-16(21)5-3-6-17(19)22/h7-8,11-12,18H,3-6,9-10H2,1-2H3
InChIKeyZFLZPIWGABSZHR-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.87
Rot. Bonds8

About 1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione

1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione (PubChem CID 24761455) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione
PubChem CID24761455
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione
SMILESCC(C)OCCCNc1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O5/c1-12(2)25-10-4-9-18-14-8-7-13(11-15(14)20(23)24)19-16(21)5-3-6-17(19)22/h7-8,11-12,18H,3-6,9-10H2,1-2H3
InChIKeyZFLZPIWGABSZHR-UHFFFAOYSA-N
XLogP2.87
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline
CID 133382011
1-[3-nitro-4-(prop-2-enylamino)phenyl]piperidine-2,6-dione
CID 24761538
4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide
CID 46374519
3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde
CID 106012522
3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide
CID 9110863
1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione
CID 15994505
(3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione
CID 98332198
N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline
CID 29300264
2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline
CID 62194983
N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline
CID 103720881
4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione?
The IUPAC name of 1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione (CID 24761455) is 1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione.
What is the SMILES notation for 1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione?
The canonical SMILES for 1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione is CC(C)OCCCNc1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione?
The InChIKey is ZFLZPIWGABSZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-12(2)25-10-4-9-18-14-8-7-13(11-15(14)20(23)24)19-16(21)5-3-6-17(19)22/h7-8,11-12,18H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione?
1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione has a molecular weight of 349.39 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione is sourced from PubChem (CID 24761455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).