methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate

C19H19N3O5 — CID 27824973

IUPACmethyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H19N3O5/c1-27-19(24)15-8-6-14(7-9-15)18(23)21-12-10-20(11-13-21)16-4-2-3-5-17(16)22(25)26/h2-9H,10-13H2,1H3
InChIKeyDSEDZELJLFHEFD-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.34
Rot. Bonds4

About methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate

methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate (PubChem CID 27824973) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
PubChem CID27824973
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Namemethyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H19N3O5/c1-27-19(24)15-8-6-14(7-9-15)18(23)21-12-10-20(11-13-21)16-4-2-3-5-17(16)22(25)26/h2-9H,10-13H2,1H3
InChIKeyDSEDZELJLFHEFD-UHFFFAOYSA-N
XLogP2.34
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.34
H-Bond Donors ≤ 50
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'}

Analyze methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 34890492
[4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride
CID 119266930
[4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825002
N-[3-[4-(2-nitrophenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 27825671
methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 2765770
N-(3,4-dimethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 27825919
ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 46563052
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate
CID 17091853
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312
methyl 2-(4-benzoylpiperazin-1-yl)benzoate
CID 113078358

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate (CID 27824973) is methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate?
The InChIKey is DSEDZELJLFHEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-27-19(24)15-8-6-14(7-9-15)18(23)21-12-10-20(11-13-21)16-4-2-3-5-17(16)22(25)26/h2-9H,10-13H2,1H3.
What are the key properties of methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate?
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate has a molecular weight of 369.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 27824973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).