[2-(2-morpholin-4-ylethoxy)-4-nitrophenyl]-pyrrolidin-1-ylmethanone

C17H23N3O5 — CID 86098568

IUPAC[2-(2-morpholin-4-ylethoxy)-4-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1OCCN1CCOCC1)N1CCCC1
InChIInChI=1S/C17H23N3O5/c21-17(19-5-1-2-6-19)15-4-3-14(20(22)23)13-16(15)25-12-9-18-7-10-24-11-8-18/h3-4,13H,1-2,5-12H2
InChIKeyPSMODQONKHXPSZ-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.54
Rot. Bonds6

About [2-(2-morpholin-4-ylethoxy)-4-nitrophenyl]-pyrrolidin-1-ylmethanone

[2-(2-morpholin-4-ylethoxy)-4-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 86098568) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is [2-(2-morpholin-4-ylethoxy)-4-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(2-morpholin-4-ylethoxy)-4-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID86098568
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name[2-(2-morpholin-4-ylethoxy)-4-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1OCCN1CCOCC1)N1CCCC1
InChIInChI=1S/C17H23N3O5/c21-17(19-5-1-2-6-19)15-4-3-14(20(22)23)13-16(15)25-12-9-18-7-10-24-11-8-18/h3-4,13H,1-2,5-12H2
InChIKeyPSMODQONKHXPSZ-UHFFFAOYSA-N
XLogP1.54
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid
CID 158404682
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547
1-[2-(2-morpholin-4-ylethoxy)-5-nitrophenyl]ethanol
CID 116541854
5-chloro-N-(2-chloro-4-nitrophenyl)-2-(2-morpholin-4-ylethoxy)benzamide
CID 71527591
4-[2-(2-chloro-3-fluoro-5-nitrophenoxy)ethyl]morpholine
CID 118961391
[5-nitro-2-(2-piperidin-1-ylethoxy)phenyl]methanol
CID 43472931
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butoxy]-4-nitrobenzoic acid
CID 170219322
N'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
CID 76935388
4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid
CID 170219323
2-morpholin-4-ylethyl N-(4-nitrophenyl)carbamate
CID 177431935
3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 71852414

Frequently Asked Questions

What is the IUPAC name of [2-(2-morpholin-4-ylethoxy)-4-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(2-morpholin-4-ylethoxy)-4-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 86098568) is [2-(2-morpholin-4-ylethoxy)-4-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(2-morpholin-4-ylethoxy)-4-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(2-morpholin-4-ylethoxy)-4-nitrophenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc([N+](=O)[O-])cc1OCCN1CCOCC1)N1CCCC1.
What is the InChIKey of [2-(2-morpholin-4-ylethoxy)-4-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is PSMODQONKHXPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c21-17(19-5-1-2-6-19)15-4-3-14(20(22)23)13-16(15)25-12-9-18-7-10-24-11-8-18/h3-4,13H,1-2,5-12H2.
What are the key properties of [2-(2-morpholin-4-ylethoxy)-4-nitrophenyl]-pyrrolidin-1-ylmethanone?
[2-(2-morpholin-4-ylethoxy)-4-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 349.39 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-morpholin-4-ylethoxy)-4-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 86098568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).