2-[3-(1H-benzimidazol-2-yl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)acetate;hydrochloride

C24H23ClN5O3- — CID 22039309

IUPAC2-[3-(1H-benzimidazol-2-yl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(OCC)cc(-c3nc4ccccc4[nH]3)c2)cc1
InChIInChI=1S/C24H23N5O3.ClH/c1-2-32-18-12-15(11-16(13-18)23-28-19-5-3-4-6-20(19)29-23)21(24(30)31)27-17-9-7-14(8-10-17)22(25)26;/h3-13,21,27H,2H2,1H3,(H3,25,26)(H,28,29)(H,30,31);1H/p-1
InChIKeyYPBLWUISJYWOFZ-UHFFFAOYSA-M
MW464.93 g/mol
LogP3.24
Rot. Bonds8

About 2-[3-(1H-benzimidazol-2-yl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)acetate;hydrochloride

2-[3-(1H-benzimidazol-2-yl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)acetate;hydrochloride (PubChem CID 22039309) has the molecular formula C24H23ClN5O3- and a molecular weight of 464.93 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)acetate;hydrochloride.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)acetate;hydrochloride
PubChem CID22039309
Molecular FormulaC24H23ClN5O3-
Molecular Weight464.93 g/mol
Exact Mass464.15
IUPAC Name2-[3-(1H-benzimidazol-2-yl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(OCC)cc(-c3nc4ccccc4[nH]3)c2)cc1
InChIInChI=1S/C24H23N5O3.ClH/c1-2-32-18-12-15(11-16(13-18)23-28-19-5-3-4-6-20(19)29-23)21(24(30)31)27-17-9-7-14(8-10-17)22(25)26;/h3-13,21,27H,2H2,1H3,(H3,25,26)(H,28,29)(H,30,31);1H/p-1
InChIKeyYPBLWUISJYWOFZ-UHFFFAOYSA-M
XLogP3.24
TPSA139.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 53.24
H-Bond Donors ≤ 54
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-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride
CID 22038736
2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride
CID 22039423
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]acetate;hydrochloride
CID 22039885
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
2-(4-carbamimidoylanilino)-2-[3-(dimethylamino)-4-ethoxyphenyl]acetate;hydrochloride
CID 22038945
2-(4-carbamimidoylanilino)-2-(3-ethyl-4-phenylphenyl)acetate;hydrochloride
CID 22038922
2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride
CID 22039748
2-(4-carbamimidoylanilino)-2-[3-[3-(dimethylamino)phenyl]-5-methylphenyl]acetate;hydrochloride
CID 22040188
(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid
CID 57312993
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride
CID 22039656
2-(4-carbamimidoylanilino)-2-[3-(2-cyclohexylethoxy)-5-ethoxyphenyl]acetic acid
CID 22039576

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)acetate;hydrochloride?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)acetate;hydrochloride (CID 22039309) is 2-[3-(1H-benzimidazol-2-yl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)acetate;hydrochloride.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)acetate;hydrochloride?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(OCC)cc(-c3nc4ccccc4[nH]3)c2)cc1.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)acetate;hydrochloride?
The InChIKey is YPBLWUISJYWOFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23N5O3.ClH/c1-2-32-18-12-15(11-16(13-18)23-28-19-5-3-4-6-20(19)29-23)21(24(30)31)27-17-9-7-14(8-10-17)22(25)26;/h3-13,21,27H,2H2,1H3,(H3,25,26)(H,28,29)(H,30,31);1H/p-1.
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)acetate;hydrochloride?
2-[3-(1H-benzimidazol-2-yl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)acetate;hydrochloride has a molecular weight of 464.93 g/mol, XLogP of 3.24, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)acetate;hydrochloride is sourced from PubChem (CID 22039309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).