1-[3-[(3-ethoxy-N-methyl-2-nitroanilino)methyl]pyrrolidin-1-yl]ethanone

C16H23N3O4 — CID 75478052

IUPAC1-[3-[(3-ethoxy-N-methyl-2-nitroanilino)methyl]pyrrolidin-1-yl]ethanone
SMILESCCOc1cccc(N(C)CC2CCN(C(C)=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O4/c1-4-23-15-7-5-6-14(16(15)19(21)22)17(3)10-13-8-9-18(11-13)12(2)20/h5-7,13H,4,8-11H2,1-3H3
InChIKeyCUHWMORMRJPXPS-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.30
Rot. Bonds6

About 1-[3-[(3-ethoxy-N-methyl-2-nitroanilino)methyl]pyrrolidin-1-yl]ethanone

1-[3-[(3-ethoxy-N-methyl-2-nitroanilino)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 75478052) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[3-[(3-ethoxy-N-methyl-2-nitroanilino)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(3-ethoxy-N-methyl-2-nitroanilino)methyl]pyrrolidin-1-yl]ethanone
PubChem CID75478052
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name1-[3-[(3-ethoxy-N-methyl-2-nitroanilino)methyl]pyrrolidin-1-yl]ethanone
SMILESCCOc1cccc(N(C)CC2CCN(C(C)=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O4/c1-4-23-15-7-5-6-14(16(15)19(21)22)17(3)10-13-8-9-18(11-13)12(2)20/h5-7,13H,4,8-11H2,1-3H3
InChIKeyCUHWMORMRJPXPS-UHFFFAOYSA-N
XLogP2.30
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.30
H-Bond Donors ≤ 50
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-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline
CID 55172215
(3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol
CID 113423410
2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid
CID 113392862
1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(2,6-diethylphenyl)-1-methylurea
CID 75389112
3-(N-cyclobutyl-3-ethoxy-2-nitroanilino)propan-1-ol
CID 102868498
2-(3-ethoxy-2-nitrophenyl)acetamide
CID 69300163
N'-[3-(fluoromethoxy)-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 146478952
1-[(3S)-3-[[(3-chloro-4-nitrophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
CID 99823976
3-[(3-chloro-N-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 104839073
3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine
CID 80825696
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline
CID 104839087
3-ethoxy-2-nitrobenzoyl chloride
CID 139644234

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-ethoxy-N-methyl-2-nitroanilino)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[(3-ethoxy-N-methyl-2-nitroanilino)methyl]pyrrolidin-1-yl]ethanone (CID 75478052) is 1-[3-[(3-ethoxy-N-methyl-2-nitroanilino)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(3-ethoxy-N-methyl-2-nitroanilino)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[(3-ethoxy-N-methyl-2-nitroanilino)methyl]pyrrolidin-1-yl]ethanone is CCOc1cccc(N(C)CC2CCN(C(C)=O)C2)c1[N+](=O)[O-].
What is the InChIKey of 1-[3-[(3-ethoxy-N-methyl-2-nitroanilino)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is CUHWMORMRJPXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-4-23-15-7-5-6-14(16(15)19(21)22)17(3)10-13-8-9-18(11-13)12(2)20/h5-7,13H,4,8-11H2,1-3H3.
What are the key properties of 1-[3-[(3-ethoxy-N-methyl-2-nitroanilino)methyl]pyrrolidin-1-yl]ethanone?
1-[3-[(3-ethoxy-N-methyl-2-nitroanilino)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 321.38 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-ethoxy-N-methyl-2-nitroanilino)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 75478052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).