methyl 3-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzoate

C14H19N3O2 — CID 120971927

IUPACmethyl 3-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzoate
SMILESCOC(=O)c1cccc(CCNC2=NCCN2C)c1
InChIInChI=1S/C14H19N3O2/c1-17-9-8-16-14(17)15-7-6-11-4-3-5-12(10-11)13(18)19-2/h3-5,10H,6-9H2,1-2H3,(H,15,16)
InChIKeyUOQUIBFZFPAKIR-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.91
Rot. Bonds4

About methyl 3-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzoate

methyl 3-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzoate (PubChem CID 120971927) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 3-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzoate
PubChem CID120971927
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Namemethyl 3-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzoate
SMILESCOC(=O)c1cccc(CCNC2=NCCN2C)c1
InChIInChI=1S/C14H19N3O2/c1-17-9-8-16-14(17)15-7-6-11-4-3-5-12(10-11)13(18)19-2/h3-5,10H,6-9H2,1-2H3,(H,15,16)
InChIKeyUOQUIBFZFPAKIR-UHFFFAOYSA-N
XLogP0.91
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzoate with MolForge

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Related Compounds

1-methyl-N-[2-(3-nitrophenyl)ethyl]-4,5-dihydroimidazol-2-amine
CID 120971867
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935
methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate
CID 170862443
methyl 3-propylbenzoate
CID 12861009
1-methyl-N-[2-(4-methylphenyl)ethyl]-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120971314
methyl 3-(2-aminoethyl)benzoate
CID 10511548
N-[2-(2-methoxyphenyl)ethyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120969157
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 175662966
methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
CID 10043723
1-[2-(3-methoxycarbonylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123341
methyl 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate
CID 58667281

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzoate?
The IUPAC name of methyl 3-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzoate (CID 120971927) is methyl 3-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzoate.
What is the SMILES notation for methyl 3-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzoate?
The canonical SMILES for methyl 3-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzoate is COC(=O)c1cccc(CCNC2=NCCN2C)c1.
What is the InChIKey of methyl 3-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzoate?
The InChIKey is UOQUIBFZFPAKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-17-9-8-16-14(17)15-7-6-11-4-3-5-12(10-11)13(18)19-2/h3-5,10H,6-9H2,1-2H3,(H,15,16).
What are the key properties of methyl 3-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzoate?
methyl 3-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzoate has a molecular weight of 261.32 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzoate is sourced from PubChem (CID 120971927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).