(E)-4-[2-(1-methylbenzimidazol-5-yl)ethylamino]but-2-enoic acid

C14H17N3O2 — CID 115237307

IUPAC(E)-4-[2-(1-methylbenzimidazol-5-yl)ethylamino]but-2-enoic acid
SMILESCn1cnc2cc(CCNC/C=C/C(=O)O)ccc21
InChIInChI=1S/C14H17N3O2/c1-17-10-16-12-9-11(4-5-13(12)17)6-8-15-7-2-3-14(18)19/h2-5,9-10,15H,6-8H2,1H3,(H,18,19)/b3-2+
InChIKeyVTVKCZQBBFYFQM-NSCUHMNNSA-N
MW259.31 g/mol
LogP1.35
Rot. Bonds6

About (E)-4-[2-(1-methylbenzimidazol-5-yl)ethylamino]but-2-enoic acid

(E)-4-[2-(1-methylbenzimidazol-5-yl)ethylamino]but-2-enoic acid (PubChem CID 115237307) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (E)-4-[2-(1-methylbenzimidazol-5-yl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(1-methylbenzimidazol-5-yl)ethylamino]but-2-enoic acid
PubChem CID115237307
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name(E)-4-[2-(1-methylbenzimidazol-5-yl)ethylamino]but-2-enoic acid
SMILESCn1cnc2cc(CCNC/C=C/C(=O)O)ccc21
InChIInChI=1S/C14H17N3O2/c1-17-10-16-12-9-11(4-5-13(12)17)6-8-15-7-2-3-14(18)19/h2-5,9-10,15H,6-8H2,1H3,(H,18,19)/b3-2+
InChIKeyVTVKCZQBBFYFQM-NSCUHMNNSA-N
XLogP1.35
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[2-(1-methylbenzimidazol-5-yl)ethylamino]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-(1-methylbenzimidazol-5-yl)but-2-enoic acid
CID 116866062
[2-(1-methylbenzimidazol-5-yl)ethylamino]methanol
CID 115229361
2-[2-(1-methylbenzimidazol-5-yl)ethylamino]ethanethiol
CID 115224269
N-ethyl-N'-[2-(1-methylbenzimidazol-5-yl)ethyl]ethane-1,2-diamine
CID 115206036
3-chloro-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide
CID 115162649
N-[2-(1-methylbenzimidazol-5-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 110791656
3-amino-2-hydroxy-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide
CID 115180781
(E)-4-[2-(4-methylphenyl)ethylamino]but-2-enoic acid
CID 115237246
4-(1-methylbenzimidazol-5-yl)butanehydrazide
CID 116843638
N-[2-(1-methylbenzimidazol-5-yl)ethyl]azetidine-3-carboxamide
CID 115159038
3-methyl-N-[2-(1-methylbenzimidazol-5-yl)ethyl]benzamide
CID 110791606
benzyl N-[2-(1-methylbenzimidazol-5-yl)ethyl]carbamate
CID 110791642

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(1-methylbenzimidazol-5-yl)ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(1-methylbenzimidazol-5-yl)ethylamino]but-2-enoic acid (CID 115237307) is (E)-4-[2-(1-methylbenzimidazol-5-yl)ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(1-methylbenzimidazol-5-yl)ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(1-methylbenzimidazol-5-yl)ethylamino]but-2-enoic acid is Cn1cnc2cc(CCNC/C=C/C(=O)O)ccc21.
What is the InChIKey of (E)-4-[2-(1-methylbenzimidazol-5-yl)ethylamino]but-2-enoic acid?
The InChIKey is VTVKCZQBBFYFQM-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-17-10-16-12-9-11(4-5-13(12)17)6-8-15-7-2-3-14(18)19/h2-5,9-10,15H,6-8H2,1H3,(H,18,19)/b3-2+.
What are the key properties of (E)-4-[2-(1-methylbenzimidazol-5-yl)ethylamino]but-2-enoic acid?
(E)-4-[2-(1-methylbenzimidazol-5-yl)ethylamino]but-2-enoic acid has a molecular weight of 259.31 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(1-methylbenzimidazol-5-yl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 115237307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).