[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone

C16H19N5O3 — CID 90533257

IUPAC[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(CCn2ccnc2)CC1
InChIInChI=1S/C16H19N5O3/c22-16(14-2-1-3-15(12-14)21(23)24)20-10-8-18(9-11-20)6-7-19-5-4-17-13-19/h1-5,12-13H,6-11H2
InChIKeyOSRUSLFBTZZQSA-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.25
Rot. Bonds5

About [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone

[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 90533257) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID90533257
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(CCn2ccnc2)CC1
InChIInChI=1S/C16H19N5O3/c22-16(14-2-1-3-15(12-14)21(23)24)20-10-8-18(9-11-20)6-7-19-5-4-17-13-19/h1-5,12-13H,6-11H2
InChIKeyOSRUSLFBTZZQSA-UHFFFAOYSA-N
XLogP1.25
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.25
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'}

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Related Compounds

(3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 90533249
(3-chlorophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 71788574
[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71788592
(3,4-difluorophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 71788576
(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572593
[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 90539348
[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 90533226
[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 121053630
[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 122439251
N'-(4-methylphenyl)-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
CID 3116853
(2-fluorophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 90533244
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
CID 774429

Frequently Asked Questions

What is the IUPAC name of [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone (CID 90533257) is [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(CCn2ccnc2)CC1.
What is the InChIKey of [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is OSRUSLFBTZZQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c22-16(14-2-1-3-15(12-14)21(23)24)20-10-8-18(9-11-20)6-7-19-5-4-17-13-19/h1-5,12-13H,6-11H2.
What are the key properties of [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 329.36 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 90533257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).