(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride

C18H20ClN3O3 — CID 171150760

IUPAC(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccccc1[N+](=O)[O-])N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H19N3O3.ClH/c22-18(16-8-4-5-9-17(16)21(23)24)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15;/h1-9H,10-14H2;1H
InChIKeyVUIBGSDTZPYETA-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.97
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride

(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride (PubChem CID 171150760) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
PubChem CID171150760
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccccc1[N+](=O)[O-])N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H19N3O3.ClH/c22-18(16-8-4-5-9-17(16)21(23)24)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15;/h1-9H,10-14H2;1H
InChIKeyVUIBGSDTZPYETA-UHFFFAOYSA-N
XLogP2.97
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.97
H-Bond Donors ≤ 50
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

[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 27841515
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide
CID 55634194
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 38470224
1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one
CID 56666107
2-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)-2-oxoacetamide
CID 44902603
1-(2-nitrobenzoyl)piperidin-4-one
CID 24694101
(5-amino-2-nitro-4-pyridinyl)-(4-benzylpiperazin-1-yl)methanone
CID 114195848
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 33324353
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine
CID 174837455
(2-nitro-5-phenylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 175211845

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride?
The IUPAC name of (4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride (CID 171150760) is (4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride is Cl.O=C(c1ccccc1[N+](=O)[O-])N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride?
The InChIKey is VUIBGSDTZPYETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3.ClH/c22-18(16-8-4-5-9-17(16)21(23)24)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15;/h1-9H,10-14H2;1H.
What are the key properties of (4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride?
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride has a molecular weight of 361.83 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 171150760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).