methyl 2,4-diamino-3-[(3-ethylimidazol-4-yl)methyl]benzoate

C14H18N4O2 — CID 175522650

IUPACmethyl 2,4-diamino-3-[(3-ethylimidazol-4-yl)methyl]benzoate
SMILESCCn1cncc1Cc1c(N)ccc(C(=O)OC)c1N
InChIInChI=1S/C14H18N4O2/c1-3-18-8-17-7-9(18)6-11-12(15)5-4-10(13(11)16)14(19)20-2/h4-5,7-8H,3,6,15-16H2,1-2H3
InChIKeyQPTXJPQNFJYFIU-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.44
Rot. Bonds4

About methyl 2,4-diamino-3-[(3-ethylimidazol-4-yl)methyl]benzoate

methyl 2,4-diamino-3-[(3-ethylimidazol-4-yl)methyl]benzoate (PubChem CID 175522650) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 2,4-diamino-3-[(3-ethylimidazol-4-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2,4-diamino-3-[(3-ethylimidazol-4-yl)methyl]benzoate
PubChem CID175522650
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl 2,4-diamino-3-[(3-ethylimidazol-4-yl)methyl]benzoate
SMILESCCn1cncc1Cc1c(N)ccc(C(=O)OC)c1N
InChIInChI=1S/C14H18N4O2/c1-3-18-8-17-7-9(18)6-11-12(15)5-4-10(13(11)16)14(19)20-2/h4-5,7-8H,3,6,15-16H2,1-2H3
InChIKeyQPTXJPQNFJYFIU-UHFFFAOYSA-N
XLogP1.44
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-diamino-3-[(3-ethylimidazol-4-yl)methyl]benzoate?
The IUPAC name of methyl 2,4-diamino-3-[(3-ethylimidazol-4-yl)methyl]benzoate (CID 175522650) is methyl 2,4-diamino-3-[(3-ethylimidazol-4-yl)methyl]benzoate.
What is the SMILES notation for methyl 2,4-diamino-3-[(3-ethylimidazol-4-yl)methyl]benzoate?
The canonical SMILES for methyl 2,4-diamino-3-[(3-ethylimidazol-4-yl)methyl]benzoate is CCn1cncc1Cc1c(N)ccc(C(=O)OC)c1N.
What is the InChIKey of methyl 2,4-diamino-3-[(3-ethylimidazol-4-yl)methyl]benzoate?
The InChIKey is QPTXJPQNFJYFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-3-18-8-17-7-9(18)6-11-12(15)5-4-10(13(11)16)14(19)20-2/h4-5,7-8H,3,6,15-16H2,1-2H3.
What are the key properties of methyl 2,4-diamino-3-[(3-ethylimidazol-4-yl)methyl]benzoate?
methyl 2,4-diamino-3-[(3-ethylimidazol-4-yl)methyl]benzoate has a molecular weight of 274.32 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-diamino-3-[(3-ethylimidazol-4-yl)methyl]benzoate is sourced from PubChem (CID 175522650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).