2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride

C21H21ClN3O3S- — CID 22038736

IUPAC2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(OCC)cc(-c3cccs3)c2)cc1
InChIInChI=1S/C21H21N3O3S.ClH/c1-2-27-17-11-14(18-4-3-9-28-18)10-15(12-17)19(21(25)26)24-16-7-5-13(6-8-16)20(22)23;/h3-12,19,24H,2H2,1H3,(H3,22,23)(H,25,26);1H/p-1
InChIKeyVSKCYAIUXHHCEE-UHFFFAOYSA-M
MW430.94 g/mol
LogP3.42
Rot. Bonds8

About 2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride

2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride (PubChem CID 22038736) has the molecular formula C21H21ClN3O3S- and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride
PubChem CID22038736
Molecular FormulaC21H21ClN3O3S-
Molecular Weight430.94 g/mol
Exact Mass430.10
IUPAC Name2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(OCC)cc(-c3cccs3)c2)cc1
InChIInChI=1S/C21H21N3O3S.ClH/c1-2-27-17-11-14(18-4-3-9-28-18)10-15(12-17)19(21(25)26)24-16-7-5-13(6-8-16)20(22)23;/h3-12,19,24H,2H2,1H3,(H3,22,23)(H,25,26);1H/p-1
InChIKeyVSKCYAIUXHHCEE-UHFFFAOYSA-M
XLogP3.42
TPSA111.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1H-benzimidazol-2-yl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)acetate;hydrochloride
CID 22039309
2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride
CID 22039423
methyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate
CID 86583539
2-(4-carbamimidoylanilino)-2-[3-(dimethylamino)-4-ethoxyphenyl]acetate;hydrochloride
CID 22038945
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]acetate;hydrochloride
CID 22039885
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride
CID 22039748
2-(4-carbamimidoylanilino)-2-(3-ethyl-4-phenylphenyl)acetate;hydrochloride
CID 22038922
(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid
CID 57312993
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 22040088
2-(4-carbamimidoylanilino)-2-[3-(2-cyclohexylethoxy)-5-ethoxyphenyl]acetic acid
CID 22039576

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride (CID 22038736) is 2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(OCC)cc(-c3cccs3)c2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride?
The InChIKey is VSKCYAIUXHHCEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N3O3S.ClH/c1-2-27-17-11-14(18-4-3-9-28-18)10-15(12-17)19(21(25)26)24-16-7-5-13(6-8-16)20(22)23;/h3-12,19,24H,2H2,1H3,(H3,22,23)(H,25,26);1H/p-1.
What are the key properties of 2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride?
2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride has a molecular weight of 430.94 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride is sourced from PubChem (CID 22038736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).