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

C18H25N4O2+ — CID 54578968

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(cyclopentylamino)benzoate
SMILESC[n+]1ccn(CCOC(=O)c2ccc(NC3CCCC3)c(N)c2)c1
InChIInChI=1S/C18H24N4O2/c1-21-8-9-22(13-21)10-11-24-18(23)14-6-7-17(16(19)12-14)20-15-4-2-3-5-15/h6-9,12-13,15H,2-5,10-11,19H2,1H3/p+1
InChIKeyRUXZXRXMNRPKJJ-UHFFFAOYSA-O
MW329.42 g/mol
LogP2.11
Rot. Bonds6

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

2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(cyclopentylamino)benzoate (PubChem CID 54578968) has the molecular formula C18H25N4O2+ and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(cyclopentylamino)benzoate.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(cyclopentylamino)benzoate
PubChem CID54578968
Molecular FormulaC18H25N4O2+
Molecular Weight329.42 g/mol
Exact Mass329.20
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(cyclopentylamino)benzoate
SMILESC[n+]1ccn(CCOC(=O)c2ccc(NC3CCCC3)c(N)c2)c1
InChIInChI=1S/C18H24N4O2/c1-21-8-9-22(13-21)10-11-24-18(23)14-6-7-17(16(19)12-14)20-15-4-2-3-5-15/h6-9,12-13,15H,2-5,10-11,19H2,1H3/p+1
InChIKeyRUXZXRXMNRPKJJ-UHFFFAOYSA-O
XLogP2.11
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.11
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 4-(cyclopentylamino)-3-nitrobenzoate tetrafluoroborate
CID 54578965
2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate
CID 139254848
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
propan-2-yl 3-amino-4-(cyclohexylamino)benzoate
CID 100620581
methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate
CID 61468296
3-amino-4-(cyclooctylamino)benzoic acid
CID 54887805
2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate
CID 127029511
ethyl 3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate
CID 64667451
3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 54887632
ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306
2-(3-methylimidazol-3-ium-1-yl)ethyl acetate
CID 154725832
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(cyclopentylamino)benzoate?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(cyclopentylamino)benzoate (CID 54578968) is 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(cyclopentylamino)benzoate.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(cyclopentylamino)benzoate?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(cyclopentylamino)benzoate is C[n+]1ccn(CCOC(=O)c2ccc(NC3CCCC3)c(N)c2)c1.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(cyclopentylamino)benzoate?
The InChIKey is RUXZXRXMNRPKJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N4O2/c1-21-8-9-22(13-21)10-11-24-18(23)14-6-7-17(16(19)12-14)20-15-4-2-3-5-15/h6-9,12-13,15H,2-5,10-11,19H2,1H3/p+1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(cyclopentylamino)benzoate?
2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(cyclopentylamino)benzoate has a molecular weight of 329.42 g/mol, XLogP of 2.11, 6 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-(cyclopentylamino)benzoate is sourced from PubChem (CID 54578968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).