methyl 2-(4-carbamimidoylanilino)-2-(5-chloro-2-ethoxy-3-prop-2-enylphenyl)acetate

C21H24ClN3O3 — CID 173189522

IUPACmethyl 2-(4-carbamimidoylanilino)-2-(5-chloro-2-ethoxy-3-prop-2-enylphenyl)acetate
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)OC)c2cc(Cl)cc(CC=C)c2OCC)cc1
InChIInChI=1S/C21H24ClN3O3/c1-4-6-14-11-15(22)12-17(19(14)28-5-2)18(21(26)27-3)25-16-9-7-13(8-10-16)20(23)24/h4,7-12,18,25H,1,5-6H2,2-3H3,(H3,23,24)
InChIKeyVVZQUQQGRWSKHQ-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.08
Rot. Bonds9

About methyl 2-(4-carbamimidoylanilino)-2-(5-chloro-2-ethoxy-3-prop-2-enylphenyl)acetate

methyl 2-(4-carbamimidoylanilino)-2-(5-chloro-2-ethoxy-3-prop-2-enylphenyl)acetate (PubChem CID 173189522) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is methyl 2-(4-carbamimidoylanilino)-2-(5-chloro-2-ethoxy-3-prop-2-enylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-carbamimidoylanilino)-2-(5-chloro-2-ethoxy-3-prop-2-enylphenyl)acetate
PubChem CID173189522
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Namemethyl 2-(4-carbamimidoylanilino)-2-(5-chloro-2-ethoxy-3-prop-2-enylphenyl)acetate
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)OC)c2cc(Cl)cc(CC=C)c2OCC)cc1
InChIInChI=1S/C21H24ClN3O3/c1-4-6-14-11-15(22)12-17(19(14)28-5-2)18(21(26)27-3)25-16-9-7-13(8-10-16)20(23)24/h4,7-12,18,25H,1,5-6H2,2-3H3,(H3,23,24)
InChIKeyVVZQUQQGRWSKHQ-UHFFFAOYSA-N
XLogP4.08
TPSA97.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-carbamimidoylanilino)-2-(5-chloro-2-ethoxy-3-prop-2-enylphenyl)acetate?
The IUPAC name of methyl 2-(4-carbamimidoylanilino)-2-(5-chloro-2-ethoxy-3-prop-2-enylphenyl)acetate (CID 173189522) is methyl 2-(4-carbamimidoylanilino)-2-(5-chloro-2-ethoxy-3-prop-2-enylphenyl)acetate.
What is the SMILES notation for methyl 2-(4-carbamimidoylanilino)-2-(5-chloro-2-ethoxy-3-prop-2-enylphenyl)acetate?
The canonical SMILES for methyl 2-(4-carbamimidoylanilino)-2-(5-chloro-2-ethoxy-3-prop-2-enylphenyl)acetate is [H]/N=C(\N)c1ccc(NC(C(=O)OC)c2cc(Cl)cc(CC=C)c2OCC)cc1.
What is the InChIKey of methyl 2-(4-carbamimidoylanilino)-2-(5-chloro-2-ethoxy-3-prop-2-enylphenyl)acetate?
The InChIKey is VVZQUQQGRWSKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-4-6-14-11-15(22)12-17(19(14)28-5-2)18(21(26)27-3)25-16-9-7-13(8-10-16)20(23)24/h4,7-12,18,25H,1,5-6H2,2-3H3,(H3,23,24).
What are the key properties of methyl 2-(4-carbamimidoylanilino)-2-(5-chloro-2-ethoxy-3-prop-2-enylphenyl)acetate?
methyl 2-(4-carbamimidoylanilino)-2-(5-chloro-2-ethoxy-3-prop-2-enylphenyl)acetate has a molecular weight of 401.89 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-carbamimidoylanilino)-2-(5-chloro-2-ethoxy-3-prop-2-enylphenyl)acetate is sourced from PubChem (CID 173189522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).