[4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride

C18H21ClN4O3 — CID 119266930

IUPAC[4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.NCc1ccc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C18H20N4O3.ClH/c19-13-14-5-7-15(8-6-14)18(23)21-11-9-20(10-12-21)16-3-1-2-4-17(16)22(24)25;/h1-8H,9-13,19H2;1H
InChIKeySRGHASBTZZGDPV-UHFFFAOYSA-N
MW376.84 g/mol
LogP2.44
Rot. Bonds4

About [4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride

[4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 119266930) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID119266930
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name[4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.NCc1ccc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C18H20N4O3.ClH/c19-13-14-5-7-15(8-6-14)18(23)21-11-9-20(10-12-21)16-3-1-2-4-17(16)22(24)25;/h1-8H,9-13,19H2;1H
InChIKeySRGHASBTZZGDPV-UHFFFAOYSA-N
XLogP2.44
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.44
H-Bond Donors ≤ 51
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

methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
[4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825002
[3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 55770937
N-[3-[4-(2-nitrophenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 27825671
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
2-(4-hydroxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 78806226
ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 46563052
1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 98021669
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 34890492
4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 55697312
N-(3,4-dimethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 27825919
1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione
CID 27740983

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of [4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride (CID 119266930) is [4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride is Cl.NCc1ccc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is SRGHASBTZZGDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3.ClH/c19-13-14-5-7-15(8-6-14)18(23)21-11-9-20(10-12-21)16-3-1-2-4-17(16)22(24)25;/h1-8H,9-13,19H2;1H.
What are the key properties of [4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride?
[4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 376.84 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119266930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).