2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid

C18H18N4O3 — CID 173248718

IUPAC2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(CCc2ccc(C(N)=NO)cc2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C18H18N4O3/c1-22-15-8-7-13(18(23)24)10-14(15)20-16(22)9-4-11-2-5-12(6-3-11)17(19)21-25/h2-3,5-8,10,25H,4,9H2,1H3,(H2,19,21)(H,23,24)
InChIKeyMVZDIVYAHPWMPJ-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.15
Rot. Bonds5

About 2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid

2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 173248718) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid
PubChem CID173248718
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(CCc2ccc(C(N)=NO)cc2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C18H18N4O3/c1-22-15-8-7-13(18(23)24)10-14(15)20-16(22)9-4-11-2-5-12(6-3-11)17(19)21-25/h2-3,5-8,10,25H,4,9H2,1H3,(H2,19,21)(H,23,24)
InChIKeyMVZDIVYAHPWMPJ-UHFFFAOYSA-N
XLogP2.15
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.15
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid (CID 173248718) is 2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid is Cn1c(CCc2ccc(C(N)=NO)cc2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is MVZDIVYAHPWMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-22-15-8-7-13(18(23)24)10-14(15)20-16(22)9-4-11-2-5-12(6-3-11)17(19)21-25/h2-3,5-8,10,25H,4,9H2,1H3,(H2,19,21)(H,23,24).
What are the key properties of 2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid?
2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 338.37 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 173248718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).