(E)-3-[2-[[1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]phenyl]prop-2-enoic acid

C20H21N3O3 — CID 122513903

IUPAC(E)-3-[2-[[1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]phenyl]prop-2-enoic acid
SMILESCOCCn1c(CNc2ccccc2/C=C/C(=O)O)nc2ccccc21
InChIInChI=1S/C20H21N3O3/c1-26-13-12-23-18-9-5-4-8-17(18)22-19(23)14-21-16-7-3-2-6-15(16)10-11-20(24)25/h2-11,21H,12-14H2,1H3,(H,24,25)/b11-10+
InChIKeyDBOJMZOZMILIDT-ZHACJKMWSA-N
MW351.41 g/mol
LogP3.39
Rot. Bonds8

About (E)-3-[2-[[1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]phenyl]prop-2-enoic acid

(E)-3-[2-[[1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]phenyl]prop-2-enoic acid (PubChem CID 122513903) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (E)-3-[2-[[1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]phenyl]prop-2-enoic acid
PubChem CID122513903
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(E)-3-[2-[[1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]phenyl]prop-2-enoic acid
SMILESCOCCn1c(CNc2ccccc2/C=C/C(=O)O)nc2ccccc21
InChIInChI=1S/C20H21N3O3/c1-26-13-12-23-18-9-5-4-8-17(18)22-19(23)14-21-16-7-3-2-6-15(16)10-11-20(24)25/h2-11,21H,12-14H2,1H3,(H,24,25)/b11-10+
InChIKeyDBOJMZOZMILIDT-ZHACJKMWSA-N
XLogP3.39
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-[2-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]phenyl]prop-2-enamide
CID 122514311
(E)-3-[2-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]phenyl]prop-2-enamide
CID 139368286
N-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]butanamide
CID 16968967
4-bromo-N-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide
CID 17009267
N-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 91820908
4-[1-(2-methoxyethyl)benzimidazol-2-yl]-2-methylbutan-2-amine
CID 62389880
3,5-diamino-6-chloro-N-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]pyrazine-2-carboxamide
CID 87324506
2-methoxy-N-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]propyl]acetamide
CID 16981376
N-[5-[1-(2-methoxyethyl)benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
CID 16988910
tert-butyl N-[[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]methyl]carbamate
CID 11427584
(E)-4-(dimethylamino)-N-[2-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-N-methylbut-2-enamide
CID 146076773
N-[[1-(2-phenoxyethyl)benzimidazol-2-yl]methyl]acetamide
CID 17005925

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]phenyl]prop-2-enoic acid (CID 122513903) is (E)-3-[2-[[1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]phenyl]prop-2-enoic acid is COCCn1c(CNc2ccccc2/C=C/C(=O)O)nc2ccccc21.
What is the InChIKey of (E)-3-[2-[[1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]phenyl]prop-2-enoic acid?
The InChIKey is DBOJMZOZMILIDT-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-26-13-12-23-18-9-5-4-8-17(18)22-19(23)14-21-16-7-3-2-6-15(16)10-11-20(24)25/h2-11,21H,12-14H2,1H3,(H,24,25)/b11-10+.
What are the key properties of (E)-3-[2-[[1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]phenyl]prop-2-enoic acid?
(E)-3-[2-[[1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]phenyl]prop-2-enoic acid has a molecular weight of 351.41 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 122513903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).