2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride

C17H24ClN3O3 — CID 119999431

IUPAC2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(Cc1cccc([N+](=O)[O-])c1)N1CCC(C2CCCN2)CC1
InChIInChI=1S/C17H23N3O3.ClH/c21-17(12-13-3-1-4-15(11-13)20(22)23)19-9-6-14(7-10-19)16-5-2-8-18-16;/h1,3-4,11,14,16,18H,2,5-10,12H2;1H
InChIKeyWWKFLDWGDFMEGI-UHFFFAOYSA-N
MW353.85 g/mol
LogP2.55
Rot. Bonds4

About 2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride

2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride (PubChem CID 119999431) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
PubChem CID119999431
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Name2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(Cc1cccc([N+](=O)[O-])c1)N1CCC(C2CCCN2)CC1
InChIInChI=1S/C17H23N3O3.ClH/c21-17(12-13-3-1-4-15(11-13)20(22)23)19-9-6-14(7-10-19)16-5-2-8-18-16;/h1,3-4,11,14,16,18H,2,5-10,12H2;1H
InChIKeyWWKFLDWGDFMEGI-UHFFFAOYSA-N
XLogP2.55
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.55
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

2-(3-methoxyphenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone
CID 119999768
2-(3,4-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999486
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride
CID 119578582
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone
CID 115737304
2-(2,6-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999492
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
CID 104541093
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 111487194
1-(3-nitrophenyl)-3-pyrrolidin-2-ylpiperidine
CID 60977775
(4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259688
(3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999420
N-(2-methylpiperidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 114695003
2-(3-nitrophenyl)-N-(piperidin-2-ylmethyl)acetamide
CID 115736889

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride (CID 119999431) is 2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride is Cl.O=C(Cc1cccc([N+](=O)[O-])c1)N1CCC(C2CCCN2)CC1.
What is the InChIKey of 2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride?
The InChIKey is WWKFLDWGDFMEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3.ClH/c21-17(12-13-3-1-4-15(11-13)20(22)23)19-9-6-14(7-10-19)16-5-2-8-18-16;/h1,3-4,11,14,16,18H,2,5-10,12H2;1H.
What are the key properties of 2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride?
2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride has a molecular weight of 353.85 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 119999431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).