1-ethyl-2-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]benzimidazole

C20H24N5O2+ — CID 7304041

IUPAC1-ethyl-2-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]benzimidazole
SMILESCCn1c(N2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)nc2ccccc21
InChIInChI=1S/C20H23N5O2/c1-2-24-19-6-4-3-5-18(19)21-20(24)23-13-11-22(12-14-23)15-16-7-9-17(10-8-16)25(26)27/h3-10H,2,11-15H2,1H3/p+1
InChIKeyKXOPTPBKHDVDKZ-UHFFFAOYSA-O
MW366.44 g/mol
LogP1.87
Rot. Bonds5

About 1-ethyl-2-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]benzimidazole

1-ethyl-2-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]benzimidazole (PubChem CID 7304041) has the molecular formula C20H24N5O2+ and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-ethyl-2-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]benzimidazole.

Molecular Properties

Compound Name1-ethyl-2-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]benzimidazole
PubChem CID7304041
Molecular FormulaC20H24N5O2+
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name1-ethyl-2-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]benzimidazole
SMILESCCn1c(N2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)nc2ccccc21
InChIInChI=1S/C20H23N5O2/c1-2-24-19-6-4-3-5-18(19)21-20(24)23-13-11-22(12-14-23)15-16-7-9-17(10-8-16)25(26)27/h3-10H,2,11-15H2,1H3/p+1
InChIKeyKXOPTPBKHDVDKZ-UHFFFAOYSA-O
XLogP1.87
TPSA68.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole
CID 7060320
1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
1-ethyl-2-[[4-(4-methylphenyl)piperazin-1-ium-1-yl]methyl]benzimidazole
CID 7005253
(1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol
CID 673173
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 55305652
2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 9347538
3-[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]propan-1-amine
CID 82167740
[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 3545151
1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981606
1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium
CID 4745770

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]benzimidazole?
The IUPAC name of 1-ethyl-2-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]benzimidazole (CID 7304041) is 1-ethyl-2-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]benzimidazole.
What is the SMILES notation for 1-ethyl-2-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]benzimidazole?
The canonical SMILES for 1-ethyl-2-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]benzimidazole is CCn1c(N2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)nc2ccccc21.
What is the InChIKey of 1-ethyl-2-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]benzimidazole?
The InChIKey is KXOPTPBKHDVDKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N5O2/c1-2-24-19-6-4-3-5-18(19)21-20(24)23-13-11-22(12-14-23)15-16-7-9-17(10-8-16)25(26)27/h3-10H,2,11-15H2,1H3/p+1.
What are the key properties of 1-ethyl-2-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]benzimidazole?
1-ethyl-2-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]benzimidazole has a molecular weight of 366.44 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]benzimidazole is sourced from PubChem (CID 7304041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).