(E)-3-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide

C19H21N3O2 — CID 140629267

IUPAC(E)-3-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCCn1c(CC2=CC=CCC2)nc2cc(/C=C/C(=O)NO)ccc21
InChIInChI=1S/C19H21N3O2/c1-2-22-17-10-8-15(9-11-19(23)21-24)12-16(17)20-18(22)13-14-6-4-3-5-7-14/h3-4,6,8-12,24H,2,5,7,13H2,1H3,(H,21,23)/b11-9+
InChIKeyYTBOTGHDAFPKIS-PKNBQFBNSA-N
MW323.40 g/mol
LogP3.39
Rot. Bonds5

About (E)-3-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide

(E)-3-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 140629267) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (E)-3-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide
PubChem CID140629267
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(E)-3-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESCCn1c(CC2=CC=CCC2)nc2cc(/C=C/C(=O)NO)ccc21
InChIInChI=1S/C19H21N3O2/c1-2-22-17-10-8-15(9-11-19(23)21-24)12-16(17)20-18(22)13-14-6-4-3-5-7-14/h3-4,6,8-12,24H,2,5,7,13H2,1H3,(H,21,23)/b11-9+
InChIKeyYTBOTGHDAFPKIS-PKNBQFBNSA-N
XLogP3.39
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide 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 (E)-3-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide (CID 140629267) is (E)-3-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide is CCn1c(CC2=CC=CCC2)nc2cc(/C=C/C(=O)NO)ccc21.
What is the InChIKey of (E)-3-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is YTBOTGHDAFPKIS-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-2-22-17-10-8-15(9-11-19(23)21-24)12-16(17)20-18(22)13-14-6-4-3-5-7-14/h3-4,6,8-12,24H,2,5,7,13H2,1H3,(H,21,23)/b11-9+.
What are the key properties of (E)-3-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 323.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 140629267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).