2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride

C19H23ClN4O3 — CID 120666638

IUPAC2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCc1ccc(C(N)C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1.Cl
InChIInChI=1S/C19H22N4O3.ClH/c1-14-6-8-15(9-7-14)18(20)19(24)22-12-10-21(11-13-22)16-4-2-3-5-17(16)23(25)26;/h2-9,18H,10-13,20H2,1H3;1H
InChIKeyQHNPOJZIEJEBHM-UHFFFAOYSA-N
MW390.87 g/mol
LogP2.67
Rot. Bonds4

About 2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride

2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride (PubChem CID 120666638) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is 2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride
PubChem CID120666638
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Name2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCc1ccc(C(N)C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1.Cl
InChIInChI=1S/C19H22N4O3.ClH/c1-14-6-8-15(9-7-14)18(20)19(24)22-12-10-21(11-13-22)16-4-2-3-5-17(16)23(25)26;/h2-9,18H,10-13,20H2,1H3;1H
InChIKeyQHNPOJZIEJEBHM-UHFFFAOYSA-N
XLogP2.67
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 52.67
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

(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438
2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120983662
2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 120669832
2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 43346839
2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone
CID 106151029
2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 60546149
2-amino-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 120667526
1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone
CID 106151021
1-[4-nitro-3-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethane-1,2-diamine
CID 21254847
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 46560982
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24569296
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
CID 94397062

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride (CID 120666638) is 2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride is Cc1ccc(C(N)C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1.Cl.
What is the InChIKey of 2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is QHNPOJZIEJEBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3.ClH/c1-14-6-8-15(9-7-14)18(20)19(24)22-12-10-21(11-13-22)16-4-2-3-5-17(16)23(25)26;/h2-9,18H,10-13,20H2,1H3;1H.
What are the key properties of 2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride?
2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 390.87 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 120666638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).