1-(3-methyl-5-nitroimidazol-4-yl)-4-[(3-methylphenyl)methyl]piperazine

C16H21N5O2 — CID 18095551

IUPAC1-(3-methyl-5-nitroimidazol-4-yl)-4-[(3-methylphenyl)methyl]piperazine
SMILESCc1cccc(CN2CCN(c3c([N+](=O)[O-])ncn3C)CC2)c1
InChIInChI=1S/C16H21N5O2/c1-13-4-3-5-14(10-13)11-19-6-8-20(9-7-19)16-15(21(22)23)17-12-18(16)2/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyBTACEOLMBNCDDW-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.96
Rot. Bonds4

About 1-(3-methyl-5-nitroimidazol-4-yl)-4-[(3-methylphenyl)methyl]piperazine

1-(3-methyl-5-nitroimidazol-4-yl)-4-[(3-methylphenyl)methyl]piperazine (PubChem CID 18095551) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-(3-methyl-5-nitroimidazol-4-yl)-4-[(3-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(3-methyl-5-nitroimidazol-4-yl)-4-[(3-methylphenyl)methyl]piperazine
PubChem CID18095551
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-(3-methyl-5-nitroimidazol-4-yl)-4-[(3-methylphenyl)methyl]piperazine
SMILESCc1cccc(CN2CCN(c3c([N+](=O)[O-])ncn3C)CC2)c1
InChIInChI=1S/C16H21N5O2/c1-13-4-3-5-14(10-13)11-19-6-8-20(9-7-19)16-15(21(22)23)17-12-18(16)2/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyBTACEOLMBNCDDW-UHFFFAOYSA-N
XLogP1.96
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.96
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

1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 17408295
1-(3-methyl-5-nitroimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 34059892
4-[[4-(3-methyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 18131838
3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560342
4-chloro-1-[(3-methylphenyl)methyl]-3-nitropyrazole
CID 2991992
6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
CID 110172016
1-(3-methyl-5-nitroimidazol-4-yl)azetidin-3-amine
CID 65249522
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19531313
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 2842776
4-methoxy-6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidine
CID 154575770
(1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19279283
1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 9302099

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-5-nitroimidazol-4-yl)-4-[(3-methylphenyl)methyl]piperazine?
The IUPAC name of 1-(3-methyl-5-nitroimidazol-4-yl)-4-[(3-methylphenyl)methyl]piperazine (CID 18095551) is 1-(3-methyl-5-nitroimidazol-4-yl)-4-[(3-methylphenyl)methyl]piperazine.
What is the SMILES notation for 1-(3-methyl-5-nitroimidazol-4-yl)-4-[(3-methylphenyl)methyl]piperazine?
The canonical SMILES for 1-(3-methyl-5-nitroimidazol-4-yl)-4-[(3-methylphenyl)methyl]piperazine is Cc1cccc(CN2CCN(c3c([N+](=O)[O-])ncn3C)CC2)c1.
What is the InChIKey of 1-(3-methyl-5-nitroimidazol-4-yl)-4-[(3-methylphenyl)methyl]piperazine?
The InChIKey is BTACEOLMBNCDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-13-4-3-5-14(10-13)11-19-6-8-20(9-7-19)16-15(21(22)23)17-12-18(16)2/h3-5,10,12H,6-9,11H2,1-2H3.
What are the key properties of 1-(3-methyl-5-nitroimidazol-4-yl)-4-[(3-methylphenyl)methyl]piperazine?
1-(3-methyl-5-nitroimidazol-4-yl)-4-[(3-methylphenyl)methyl]piperazine has a molecular weight of 315.38 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-5-nitroimidazol-4-yl)-4-[(3-methylphenyl)methyl]piperazine is sourced from PubChem (CID 18095551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).