ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(tert-butylamino)prop-2-enoate

C16H21N3O2 — CID 5471368

IUPACethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(tert-butylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\NC(C)(C)C)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H21N3O2/c1-5-21-15(20)11(10-17-16(2,3)4)14-18-12-8-6-7-9-13(12)19-14/h6-10,17H,5H2,1-4H3,(H,18,19)/b11-10-
InChIKeyJTRAJTYBRPARLC-KHPPLWFESA-N
MW287.36 g/mol
LogP2.86
Rot. Bonds4

About ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(tert-butylamino)prop-2-enoate

ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(tert-butylamino)prop-2-enoate (PubChem CID 5471368) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(tert-butylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(tert-butylamino)prop-2-enoate
PubChem CID5471368
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(tert-butylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\NC(C)(C)C)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H21N3O2/c1-5-21-15(20)11(10-17-16(2,3)4)14-18-12-8-6-7-9-13(12)19-14/h6-10,17H,5H2,1-4H3,(H,18,19)/b11-10-
InChIKeyJTRAJTYBRPARLC-KHPPLWFESA-N
XLogP2.86
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(tert-butylamino)prop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(tert-butylamino)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(tert-butylamino)prop-2-enoate (CID 5471368) is ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(tert-butylamino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(tert-butylamino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(tert-butylamino)prop-2-enoate is CCOC(=O)/C(=C\NC(C)(C)C)c1nc2ccccc2[nH]1.
What is the InChIKey of ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(tert-butylamino)prop-2-enoate?
The InChIKey is JTRAJTYBRPARLC-KHPPLWFESA-N. The full InChI is InChI=1S/C16H21N3O2/c1-5-21-15(20)11(10-17-16(2,3)4)14-18-12-8-6-7-9-13(12)19-14/h6-10,17H,5H2,1-4H3,(H,18,19)/b11-10-.
What are the key properties of ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(tert-butylamino)prop-2-enoate?
ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(tert-butylamino)prop-2-enoate has a molecular weight of 287.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(tert-butylamino)prop-2-enoate is sourced from PubChem (CID 5471368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).