methyl 2-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]anilino]acetate

C19H19N5O2 — CID 19376707

IUPACmethyl 2-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]anilino]acetate
SMILES[H]/N=C(\N)c1ccc(-c2cnc(-c3ccc(NCC(=O)OC)cc3)[nH]2)cc1
InChIInChI=1S/C19H19N5O2/c1-26-17(25)11-22-15-8-6-14(7-9-15)19-23-10-16(24-19)12-2-4-13(5-3-12)18(20)21/h2-10,22H,11H2,1H3,(H3,20,21)(H,23,24)
InChIKeyCVUGHZZCYSVKBH-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.61
Rot. Bonds6

About methyl 2-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]anilino]acetate

methyl 2-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]anilino]acetate (PubChem CID 19376707) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 2-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]anilino]acetate
PubChem CID19376707
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Namemethyl 2-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]anilino]acetate
SMILES[H]/N=C(\N)c1ccc(-c2cnc(-c3ccc(NCC(=O)OC)cc3)[nH]2)cc1
InChIInChI=1S/C19H19N5O2/c1-26-17(25)11-22-15-8-6-14(7-9-15)19-23-10-16(24-19)12-2-4-13(5-3-12)18(20)21/h2-10,22H,11H2,1H3,(H3,20,21)(H,23,24)
InChIKeyCVUGHZZCYSVKBH-UHFFFAOYSA-N
XLogP2.61
TPSA116.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]anilino]acetate?
The IUPAC name of methyl 2-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]anilino]acetate (CID 19376707) is methyl 2-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]anilino]acetate.
What is the SMILES notation for methyl 2-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]anilino]acetate?
The canonical SMILES for methyl 2-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]anilino]acetate is [H]/N=C(\N)c1ccc(-c2cnc(-c3ccc(NCC(=O)OC)cc3)[nH]2)cc1.
What is the InChIKey of methyl 2-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]anilino]acetate?
The InChIKey is CVUGHZZCYSVKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-26-17(25)11-22-15-8-6-14(7-9-15)19-23-10-16(24-19)12-2-4-13(5-3-12)18(20)21/h2-10,22H,11H2,1H3,(H3,20,21)(H,23,24).
What are the key properties of methyl 2-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]anilino]acetate?
methyl 2-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]anilino]acetate has a molecular weight of 349.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]anilino]acetate is sourced from PubChem (CID 19376707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).