methyl 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetate

C19H21N3O4 — CID 90948577

IUPACmethyl 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCNCC1c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H21N3O4/c1-26-19(23)13-21-11-10-20-12-18(21)16-4-2-14(3-5-16)15-6-8-17(9-7-15)22(24)25/h2-9,18,20H,10-13H2,1H3
InChIKeyBEPCISWLPXOEOU-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.38
Rot. Bonds5

About methyl 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetate

methyl 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetate (PubChem CID 90948577) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetate
PubChem CID90948577
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Namemethyl 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCNCC1c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H21N3O4/c1-26-19(23)13-21-11-10-20-12-18(21)16-4-2-14(3-5-16)15-6-8-17(9-7-15)22(24)25/h2-9,18,20H,10-13H2,1H3
InChIKeyBEPCISWLPXOEOU-UHFFFAOYSA-N
XLogP2.38
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid
CID 91207736
2-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]piperazine
CID 21331832
1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2-pyridin-4-ylpiperazine
CID 120910482
2-[(2R)-2-(4-methoxyphenyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 125001743
2-[2-(3-chlorophenyl)piperazin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 120770707
2-[2-(2-methoxyphenyl)piperazin-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 120753144
2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide;hydrochloride
CID 120758174
(2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine
CID 95656887
dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848
(4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate
CID 19391346
2-[(2R)-2-(4-methoxyphenyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 125007525
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetate (CID 90948577) is methyl 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetate is COC(=O)CN1CCNCC1c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetate?
The InChIKey is BEPCISWLPXOEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-26-19(23)13-21-11-10-20-12-18(21)16-4-2-14(3-5-16)15-6-8-17(9-7-15)22(24)25/h2-9,18,20H,10-13H2,1H3.
What are the key properties of methyl 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetate?
methyl 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetate has a molecular weight of 355.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetate is sourced from PubChem (CID 90948577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).