methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate

C14H18N4O2 — CID 61306233

IUPACmethyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate
SMILESCOC(=O)c1cc(N)ccc1NCCCn1ccnc1
InChIInChI=1S/C14H18N4O2/c1-20-14(19)12-9-11(15)3-4-13(12)17-5-2-7-18-8-6-16-10-18/h3-4,6,8-10,17H,2,5,7,15H2,1H3
InChIKeyASRCUCUMUJEORQ-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.75
Rot. Bonds6

About methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate

methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate (PubChem CID 61306233) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate
PubChem CID61306233
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate
SMILESCOC(=O)c1cc(N)ccc1NCCCn1ccnc1
InChIInChI=1S/C14H18N4O2/c1-20-14(19)12-9-11(15)3-4-13(12)17-5-2-7-18-8-6-16-10-18/h3-4,6,8-10,17H,2,5,7,15H2,1H3
InChIKeyASRCUCUMUJEORQ-UHFFFAOYSA-N
XLogP1.75
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid
CID 54951052
3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate
CID 61493246
methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate
CID 106341818
5-amino-2-hydroxy-N-(3-imidazol-1-ylpropyl)benzamide
CID 89368560
3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide
CID 82992923
4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid
CID 82784816
2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine
CID 61324074
5-amino-2-(3-imidazol-1-ylpropylamino)pyridine-3-carboxamide
CID 61357424
ethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate
CID 57498401
methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106341902
2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid
CID 115545705
methyl 5-amino-2-(2-thiomorpholin-4-ylethylamino)benzoate
CID 106326870

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate?
The IUPAC name of methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate (CID 61306233) is methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate.
What is the SMILES notation for methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate?
The canonical SMILES for methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate is COC(=O)c1cc(N)ccc1NCCCn1ccnc1.
What is the InChIKey of methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate?
The InChIKey is ASRCUCUMUJEORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-20-14(19)12-9-11(15)3-4-13(12)17-5-2-7-18-8-6-16-10-18/h3-4,6,8-10,17H,2,5,7,15H2,1H3.
What are the key properties of methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate?
methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate has a molecular weight of 274.32 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate is sourced from PubChem (CID 61306233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).