(4-chlorophenyl) 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate

C18H16ClN3O2 — CID 4527020

IUPAC(4-chlorophenyl) 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate
SMILES[H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O2/c1-2-11-21-15-5-3-4-6-16(15)22(18(21)20)12-17(23)24-14-9-7-13(19)8-10-14/h2-10,20H,1,11-12H2/b20-18+
InChIKeySMSPHXIPNJMWFK-CZIZESTLSA-N
MW341.80 g/mol
LogP3.37
Rot. Bonds5

About (4-chlorophenyl) 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate

(4-chlorophenyl) 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate (PubChem CID 4527020) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is (4-chlorophenyl) 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate
PubChem CID4527020
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name(4-chlorophenyl) 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate
SMILES[H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O2/c1-2-11-21-15-5-3-4-6-16(15)22(18(21)20)12-17(23)24-14-9-7-13(19)8-10-14/h2-10,20H,1,11-12H2/b20-18+
InChIKeySMSPHXIPNJMWFK-CZIZESTLSA-N
XLogP3.37
TPSA60.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol
CID 2858826
2-[3-[2-(4-chlorophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride
CID 17370592
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide
CID 44889187
1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine
CID 798717
1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine;hydrobromide
CID 2916413
hydron;methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;bromide
CID 658288
[1,3-bis(prop-2-enyl)benzimidazol-2-ylidene]chromium
CID 11429221
2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid
CID 780937
1-[3-(4-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]benzimidazol-2-imine
CID 17272675
1-[2-(4-chlorophenoxy)ethyl]-3-propylbenzimidazol-2-imine
CID 3778765
ethyl 2-[2-imino-3-[2-(4-methylphenoxy)ethyl]benzimidazol-1-yl]acetate
CID 35215833
1-(decoxymethyl)-3-prop-2-enylbenzimidazol-2-imine;hydrochloride
CID 44888980

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate?
The IUPAC name of (4-chlorophenyl) 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate (CID 4527020) is (4-chlorophenyl) 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate.
What is the SMILES notation for (4-chlorophenyl) 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate?
The canonical SMILES for (4-chlorophenyl) 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate is [H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate?
The InChIKey is SMSPHXIPNJMWFK-CZIZESTLSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-2-11-21-15-5-3-4-6-16(15)22(18(21)20)12-17(23)24-14-9-7-13(19)8-10-14/h2-10,20H,1,11-12H2/b20-18+.
What are the key properties of (4-chlorophenyl) 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate?
(4-chlorophenyl) 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate has a molecular weight of 341.80 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate is sourced from PubChem (CID 4527020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).