[4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone

C17H18N4O3 — CID 58425640

IUPAC[4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
SMILESNc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C17H18N4O3/c18-15-12-14(21(23)24)6-7-16(15)19-8-10-20(11-9-19)17(22)13-4-2-1-3-5-13/h1-7,12H,8-11,18H2
InChIKeySTHUOWJVENZEFU-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.14
Rot. Bonds3

About [4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone

[4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone (PubChem CID 58425640) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is [4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
PubChem CID58425640
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name[4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
SMILESNc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C17H18N4O3/c18-15-12-14(21(23)24)6-7-16(15)19-8-10-20(11-9-19)17(22)13-4-2-1-3-5-13/h1-7,12H,8-11,18H2
InChIKeySTHUOWJVENZEFU-UHFFFAOYSA-N
XLogP2.14
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide
CID 87020739
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 36724756
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
(3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 2888815
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone
CID 805199
5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline
CID 55080250
(3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2496852
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 2880547
[4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 36724266
[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 60505996

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone (CID 58425640) is [4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone is Nc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone?
The InChIKey is STHUOWJVENZEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c18-15-12-14(21(23)24)6-7-16(15)19-8-10-20(11-9-19)17(22)13-4-2-1-3-5-13/h1-7,12H,8-11,18H2.
What are the key properties of [4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone?
[4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone has a molecular weight of 326.36 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 58425640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).