3-(ethoxymethyl)-N-(4-ethyl-3-nitrophenyl)pyrrolidine-1-carboxamide

C16H23N3O4 — CID 75376309

IUPAC3-(ethoxymethyl)-N-(4-ethyl-3-nitrophenyl)pyrrolidine-1-carboxamide
SMILESCCOCC1CCN(C(=O)Nc2ccc(CC)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C16H23N3O4/c1-3-13-5-6-14(9-15(13)19(21)22)17-16(20)18-8-7-12(10-18)11-23-4-2/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,17,20)
InChIKeyQQHUSEUCBJDUMP-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.05
Rot. Bonds6

About 3-(ethoxymethyl)-N-(4-ethyl-3-nitrophenyl)pyrrolidine-1-carboxamide

3-(ethoxymethyl)-N-(4-ethyl-3-nitrophenyl)pyrrolidine-1-carboxamide (PubChem CID 75376309) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-(ethoxymethyl)-N-(4-ethyl-3-nitrophenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(ethoxymethyl)-N-(4-ethyl-3-nitrophenyl)pyrrolidine-1-carboxamide
PubChem CID75376309
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name3-(ethoxymethyl)-N-(4-ethyl-3-nitrophenyl)pyrrolidine-1-carboxamide
SMILESCCOCC1CCN(C(=O)Nc2ccc(CC)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C16H23N3O4/c1-3-13-5-6-14(9-15(13)19(21)22)17-16(20)18-8-7-12(10-18)11-23-4-2/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,17,20)
InChIKeyQQHUSEUCBJDUMP-UHFFFAOYSA-N
XLogP3.05
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 126834831
N-(4-ethyl-3-nitrophenyl)cyclopentanecarboxamide
CID 34655093
(2-chloro-4-methyl-5-nitrophenyl)-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone
CID 125144520
N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline
CID 63445406
N-(4-ethyl-3-nitrophenyl)-2-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-oxoacetamide
CID 86960597
(3S)-3-(ethoxymethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]piperidine-1-carboxamide
CID 96546479
3-(hydroxymethyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 62372910
N-(3-chloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111442952
2-amino-N-(4-ethyl-3-nitrophenyl)-4-methoxybutanamide
CID 62472666
(3R)-3-(ethoxymethyl)-N-(thiadiazol-5-yl)pyrrolidine-1-carboxamide
CID 99831664
(3R)-1-[(5-bromo-2-nitrophenyl)methyl]-3-(ethoxymethyl)pyrrolidine
CID 97160383
(3-nitro-4-propylphenyl)carbamic acid
CID 67247767

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-N-(4-ethyl-3-nitrophenyl)pyrrolidine-1-carboxamide?
The IUPAC name of 3-(ethoxymethyl)-N-(4-ethyl-3-nitrophenyl)pyrrolidine-1-carboxamide (CID 75376309) is 3-(ethoxymethyl)-N-(4-ethyl-3-nitrophenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(ethoxymethyl)-N-(4-ethyl-3-nitrophenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(ethoxymethyl)-N-(4-ethyl-3-nitrophenyl)pyrrolidine-1-carboxamide is CCOCC1CCN(C(=O)Nc2ccc(CC)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-(ethoxymethyl)-N-(4-ethyl-3-nitrophenyl)pyrrolidine-1-carboxamide?
The InChIKey is QQHUSEUCBJDUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-3-13-5-6-14(9-15(13)19(21)22)17-16(20)18-8-7-12(10-18)11-23-4-2/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,17,20).
What are the key properties of 3-(ethoxymethyl)-N-(4-ethyl-3-nitrophenyl)pyrrolidine-1-carboxamide?
3-(ethoxymethyl)-N-(4-ethyl-3-nitrophenyl)pyrrolidine-1-carboxamide has a molecular weight of 321.38 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-N-(4-ethyl-3-nitrophenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 75376309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).