2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate

C18H27N4O2+ — CID 139254848

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate
SMILESCC(C)CCNc1ccc(C(=O)OCCn2cc[n+](C)c2)cc1N
InChIInChI=1S/C18H26N4O2/c1-14(2)6-7-20-17-5-4-15(12-16(17)19)18(23)24-11-10-22-9-8-21(3)13-22/h4-5,8-9,12-14H,6-7,10-11,19H2,1-3H3/p+1
InChIKeyMMHYQIQJTGVZQE-UHFFFAOYSA-O
MW331.44 g/mol
LogP2.21
Rot. Bonds8

About 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate

2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate (PubChem CID 139254848) has the molecular formula C18H27N4O2+ and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate
PubChem CID139254848
Molecular FormulaC18H27N4O2+
Molecular Weight331.44 g/mol
Exact Mass331.21
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate
SMILESCC(C)CCNc1ccc(C(=O)OCCn2cc[n+](C)c2)cc1N
InChIInChI=1S/C18H26N4O2/c1-14(2)6-7-20-17-5-4-15(12-16(17)19)18(23)24-11-10-22-9-8-21(3)13-22/h4-5,8-9,12-14H,6-7,10-11,19H2,1-3H3/p+1
InChIKeyMMHYQIQJTGVZQE-UHFFFAOYSA-O
XLogP2.21
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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
3-amino-4-(3-methylbutylamino)benzamide
CID 43448346
1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine
CID 90022369
[3-amino-4-(3-methylbutylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100635404
2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate
CID 127029511
3-amino-N-ethyl-4-[2-(3-methylbutoxy)ethylamino]benzamide
CID 82990131
2-(3-methylimidazol-3-ium-1-yl)ethyl acetate
CID 154725832
3-amino-4-(3-methylbutylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide
CID 11668137
ethyl 3-amino-4-(2-ethoxyethylamino)benzoate
CID 61313836
4-fluoro-1-N-(3-methylbutyl)benzene-1,2-diamine
CID 18334758
methyl 3-amino-4-[2-(triazol-1-yl)ethylamino]benzoate
CID 113413205
1-methyl-3-(3-methylbutyl)imidazol-1-ium
CID 10489786

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate (CID 139254848) is 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate is CC(C)CCNc1ccc(C(=O)OCCn2cc[n+](C)c2)cc1N.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate?
The InChIKey is MMHYQIQJTGVZQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N4O2/c1-14(2)6-7-20-17-5-4-15(12-16(17)19)18(23)24-11-10-22-9-8-21(3)13-22/h4-5,8-9,12-14H,6-7,10-11,19H2,1-3H3/p+1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate?
2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate has a molecular weight of 331.44 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate is sourced from PubChem (CID 139254848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).