(E)-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one

C17H23N3O3 — CID 124907774

IUPAC(E)-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O3/c1-18(2)12-9-17(21)14-7-8-15(16(13-14)20(22)23)19-10-5-3-4-6-11-19/h7-9,12-13H,3-6,10-11H2,1-2H3/b12-9+
InChIKeyFWHQNYZSFYFTJX-FMIVXFBMSA-N
MW317.39 g/mol
LogP3.23
Rot. Bonds5

About (E)-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one

(E)-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 124907774) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (E)-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID124907774
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(E)-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O3/c1-18(2)12-9-17(21)14-7-8-15(16(13-14)20(22)23)19-10-5-3-4-6-11-19/h7-9,12-13H,3-6,10-11H2,1-2H3/b12-9+
InChIKeyFWHQNYZSFYFTJX-FMIVXFBMSA-N
XLogP3.23
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 69021983
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-(azocan-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76935316
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 9045869
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111543108
(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2898402
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one (CID 124907774) is (E)-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is FWHQNYZSFYFTJX-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-18(2)12-9-17(21)14-7-8-15(16(13-14)20(22)23)19-10-5-3-4-6-11-19/h7-9,12-13H,3-6,10-11H2,1-2H3/b12-9+.
What are the key properties of (E)-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 317.39 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 124907774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).