2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(cyclopentylamino)-3-nitrobenzoate tetrafluoroborate

C18H23BF4N4O4 — CID 54578965

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(cyclopentylamino)-3-nitrobenzoate tetrafluoroborate
SMILESC[n+]1ccn(CCOC(=O)c2ccc(NC3CCCC3)c([N+](=O)[O-])c2)c1.F[B-](F)(F)F
InChIInChI=1S/C18H22N4O4.BF4/c1-20-8-9-21(13-20)10-11-26-18(23)14-6-7-16(17(12-14)22(24)25)19-15-4-2-3-5-15;2-1(3,4)5/h6-9,12-13,15H,2-5,10-11H2,1H3;/q;-1/p+1
InChIKeyFGHUVEXMJNKAPA-UHFFFAOYSA-O
MW446.21 g/mol
LogP3.73
Rot. Bonds7

About 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(cyclopentylamino)-3-nitrobenzoate tetrafluoroborate

2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(cyclopentylamino)-3-nitrobenzoate tetrafluoroborate (PubChem CID 54578965) has the molecular formula C18H23BF4N4O4 and a molecular weight of 446.21 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(cyclopentylamino)-3-nitrobenzoate tetrafluoroborate.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(cyclopentylamino)-3-nitrobenzoate tetrafluoroborate
PubChem CID54578965
Molecular FormulaC18H23BF4N4O4
Molecular Weight446.21 g/mol
Exact Mass446.17
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(cyclopentylamino)-3-nitrobenzoate tetrafluoroborate
SMILESC[n+]1ccn(CCOC(=O)c2ccc(NC3CCCC3)c([N+](=O)[O-])c2)c1.F[B-](F)(F)F
InChIInChI=1S/C18H22N4O4.BF4/c1-20-8-9-21(13-20)10-11-26-18(23)14-6-7-16(17(12-14)22(24)25)19-15-4-2-3-5-15;2-1(3,4)5/h6-9,12-13,15H,2-5,10-11H2,1H3;/q;-1/p+1
InChIKeyFGHUVEXMJNKAPA-UHFFFAOYSA-O
XLogP3.73
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.21
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(cyclopentylamino)benzoate
CID 54578968
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650106
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650148
ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate
CID 155709067
ethane;ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate
CID 155709066
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649945
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649880
(2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate
CID 46675118

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(cyclopentylamino)-3-nitrobenzoate tetrafluoroborate?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(cyclopentylamino)-3-nitrobenzoate tetrafluoroborate (CID 54578965) is 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(cyclopentylamino)-3-nitrobenzoate tetrafluoroborate.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(cyclopentylamino)-3-nitrobenzoate tetrafluoroborate?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(cyclopentylamino)-3-nitrobenzoate tetrafluoroborate is C[n+]1ccn(CCOC(=O)c2ccc(NC3CCCC3)c([N+](=O)[O-])c2)c1.F[B-](F)(F)F.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(cyclopentylamino)-3-nitrobenzoate tetrafluoroborate?
The InChIKey is FGHUVEXMJNKAPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N4O4.BF4/c1-20-8-9-21(13-20)10-11-26-18(23)14-6-7-16(17(12-14)22(24)25)19-15-4-2-3-5-15;2-1(3,4)5/h6-9,12-13,15H,2-5,10-11H2,1H3;/q;-1/p+1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(cyclopentylamino)-3-nitrobenzoate tetrafluoroborate?
2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(cyclopentylamino)-3-nitrobenzoate tetrafluoroborate has a molecular weight of 446.21 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(cyclopentylamino)-3-nitrobenzoate tetrafluoroborate is sourced from PubChem (CID 54578965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).