methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate

C14H17N3O2 — CID 66133977

IUPACmethyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate
SMILESCCn1cncc1CNc1cccc(C(=O)OC)c1
InChIInChI=1S/C14H17N3O2/c1-3-17-10-15-8-13(17)9-16-12-6-4-5-11(7-12)14(18)19-2/h4-8,10,16H,3,9H2,1-2H3
InChIKeyQJNOUSJRKOKPGK-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.30
Rot. Bonds5

About methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate

methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate (PubChem CID 66133977) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate
PubChem CID66133977
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate
SMILESCCn1cncc1CNc1cccc(C(=O)OC)c1
InChIInChI=1S/C14H17N3O2/c1-3-17-10-15-8-13(17)9-16-12-6-4-5-11(7-12)14(18)19-2/h4-8,10,16H,3,9H2,1-2H3
InChIKeyQJNOUSJRKOKPGK-UHFFFAOYSA-N
XLogP2.30
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66118702
methyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate
CID 66132729
3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66119257
methyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate
CID 66411900
methyl 3-(pyrimidin-5-ylmethylamino)benzoate
CID 62758580
propyl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66134391
propan-2-yl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66133585
4-[(3-ethylimidazol-4-yl)methylamino]-N-methylbenzamide
CID 66133167
methyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate
CID 10368640
3-[(1-ethylpyrrol-2-yl)methylamino]-N-propan-2-ylbenzamide
CID 66413497
N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline
CID 66135424
3-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132525

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate?
The IUPAC name of methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate (CID 66133977) is methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate is CCn1cncc1CNc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate?
The InChIKey is QJNOUSJRKOKPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-17-10-15-8-13(17)9-16-12-6-4-5-11(7-12)14(18)19-2/h4-8,10,16H,3,9H2,1-2H3.
What are the key properties of methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate?
methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate has a molecular weight of 259.31 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 66133977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).