[4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

C14H19N3O4 — CID 103358178

IUPAC[4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCCNc1ccc(C(=O)N2CCC(C)(O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-3-15-11-5-4-10(8-12(11)17(20)21)13(18)16-7-6-14(2,19)9-16/h4-5,8,15,19H,3,6-7,9H2,1-2H3
InChIKeyHVPGCHSROHKSSS-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.62
Rot. Bonds4

About [4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

[4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (PubChem CID 103358178) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is [4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
PubChem CID103358178
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name[4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCCNc1ccc(C(=O)N2CCC(C)(O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-3-15-11-5-4-10(8-12(11)17(20)21)13(18)16-7-6-14(2,19)9-16/h4-5,8,15,19H,3,6-7,9H2,1-2H3
InChIKeyHVPGCHSROHKSSS-UHFFFAOYSA-N
XLogP1.62
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(ethylamino)-4-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358168
(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone
CID 103726828
[4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone
CID 62165238
[4-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60675953
(3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358237
1-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methylpiperidin-4-ol
CID 81097349
(3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone
CID 115874362
[1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid
CID 122702883
[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133338332
4-(ethylamino)-N-(1-ethylcyclobutyl)-3-nitrobenzamide
CID 115673070
(5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103745577
3-methyl-1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrrolidin-3-ol
CID 103358292

Frequently Asked Questions

What is the IUPAC name of [4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (CID 103358178) is [4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is CCNc1ccc(C(=O)N2CCC(C)(O)C2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The InChIKey is HVPGCHSROHKSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-3-15-11-5-4-10(8-12(11)17(20)21)13(18)16-7-6-14(2,19)9-16/h4-5,8,15,19H,3,6-7,9H2,1-2H3.
What are the key properties of [4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
[4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone has a molecular weight of 293.32 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 103358178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).