[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-(4-nitrophenyl)methanone;hydrochloride

C22H26ClN3O4 — CID 22154223

IUPAC[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(CCC2CCOc3ccccc32)CC1
InChIInChI=1S/C22H25N3O4.ClH/c26-22(18-5-7-19(8-6-18)25(27)28)24-14-12-23(13-15-24)11-9-17-10-16-29-21-4-2-1-3-20(17)21;/h1-8,17H,9-16H2;1H
InChIKeyZNXCJCQDPNLJHL-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.73
Rot. Bonds5

About [4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-(4-nitrophenyl)methanone;hydrochloride

[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-(4-nitrophenyl)methanone;hydrochloride (PubChem CID 22154223) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is [4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-(4-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
PubChem CID22154223
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC Name[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(CCC2CCOc3ccccc32)CC1
InChIInChI=1S/C22H25N3O4.ClH/c26-22(18-5-7-19(8-6-18)25(27)28)24-14-12-23(13-15-24)11-9-17-10-16-29-21-4-2-1-3-20(17)21;/h1-8,17H,9-16H2;1H
InChIKeyZNXCJCQDPNLJHL-UHFFFAOYSA-N
XLogP3.73
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.73
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

[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-pyridin-3-ylmethanone;hydrate;dihydrochloride
CID 19829443
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
4-[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]phenol
CID 22154312
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]-4-(3,5-dimethoxyphenyl)piperazine
CID 22154243
[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 17366387
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 146048643
N-methyl-N'-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
CID 2918356
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone
CID 121191873
[4-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
CID 19607772
2-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999273

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-(4-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-(4-nitrophenyl)methanone;hydrochloride (CID 22154223) is [4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-(4-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-(4-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-(4-nitrophenyl)methanone;hydrochloride is Cl.O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(CCC2CCOc3ccccc32)CC1.
What is the InChIKey of [4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-(4-nitrophenyl)methanone;hydrochloride?
The InChIKey is ZNXCJCQDPNLJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4.ClH/c26-22(18-5-7-19(8-6-18)25(27)28)24-14-12-23(13-15-24)11-9-17-10-16-29-21-4-2-1-3-20(17)21;/h1-8,17H,9-16H2;1H.
What are the key properties of [4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-(4-nitrophenyl)methanone;hydrochloride?
[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-(4-nitrophenyl)methanone;hydrochloride has a molecular weight of 431.92 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-(4-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 22154223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).