N'-[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]-2,3-dihydro-1,4-dioxine-5-carbohydrazide

C21H19ClN4O5 — CID 25440552

IUPACN'-[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]-2,3-dihydro-1,4-dioxine-5-carbohydrazide
SMILESO=C(Cn1c(COc2ccc(Cl)cc2)nc2ccccc21)NNC(=O)C1=COCCO1
InChIInChI=1S/C21H19ClN4O5/c22-14-5-7-15(8-6-14)31-13-19-23-16-3-1-2-4-17(16)26(19)11-20(27)24-25-21(28)18-12-29-9-10-30-18/h1-8,12H,9-11,13H2,(H,24,27)(H,25,28)
InChIKeyYXNUTACVZDAPNW-UHFFFAOYSA-N
MW442.86 g/mol
LogP2.30
Rot. Bonds6

About N'-[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]-2,3-dihydro-1,4-dioxine-5-carbohydrazide

N'-[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]-2,3-dihydro-1,4-dioxine-5-carbohydrazide (PubChem CID 25440552) has the molecular formula C21H19ClN4O5 and a molecular weight of 442.86 g/mol. Its IUPAC name is N'-[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]-2,3-dihydro-1,4-dioxine-5-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]-2,3-dihydro-1,4-dioxine-5-carbohydrazide
PubChem CID25440552
Molecular FormulaC21H19ClN4O5
Molecular Weight442.86 g/mol
Exact Mass442.10
IUPAC NameN'-[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]-2,3-dihydro-1,4-dioxine-5-carbohydrazide
SMILESO=C(Cn1c(COc2ccc(Cl)cc2)nc2ccccc21)NNC(=O)C1=COCCO1
InChIInChI=1S/C21H19ClN4O5/c22-14-5-7-15(8-6-14)31-13-19-23-16-3-1-2-4-17(16)26(19)11-20(27)24-25-21(28)18-12-29-9-10-30-18/h1-8,12H,9-11,13H2,(H,24,27)(H,25,28)
InChIKeyYXNUTACVZDAPNW-UHFFFAOYSA-N
XLogP2.30
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]-2,3-dihydro-1,4-dioxine-5-carbohydrazide 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

2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-phenylacetamide
CID 17032157
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-(2-hydroxypropyl)acetamide
CID 78857564
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-(furan-3-ylmethyl)acetamide
CID 112843170
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 4234057
N'-[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 42160417
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-(1-cyanocyclopentyl)acetamide
CID 78831219
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 5184272
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-[2-(diethylamino)ethyl]acetamide
CID 112759773
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-(3-methoxyphenyl)acetamide
CID 17032167
2-[[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]amino]-3-methylpentanamide
CID 78773101
propan-2-yl 3-[[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]amino]propanoate
CID 78839395
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-ethyl-N-phenylacetamide
CID 16997147

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]-2,3-dihydro-1,4-dioxine-5-carbohydrazide?
The IUPAC name of N'-[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]-2,3-dihydro-1,4-dioxine-5-carbohydrazide (CID 25440552) is N'-[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]-2,3-dihydro-1,4-dioxine-5-carbohydrazide.
What is the SMILES notation for N'-[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]-2,3-dihydro-1,4-dioxine-5-carbohydrazide?
The canonical SMILES for N'-[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]-2,3-dihydro-1,4-dioxine-5-carbohydrazide is O=C(Cn1c(COc2ccc(Cl)cc2)nc2ccccc21)NNC(=O)C1=COCCO1.
What is the InChIKey of N'-[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]-2,3-dihydro-1,4-dioxine-5-carbohydrazide?
The InChIKey is YXNUTACVZDAPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O5/c22-14-5-7-15(8-6-14)31-13-19-23-16-3-1-2-4-17(16)26(19)11-20(27)24-25-21(28)18-12-29-9-10-30-18/h1-8,12H,9-11,13H2,(H,24,27)(H,25,28).
What are the key properties of N'-[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]-2,3-dihydro-1,4-dioxine-5-carbohydrazide?
N'-[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]-2,3-dihydro-1,4-dioxine-5-carbohydrazide has a molecular weight of 442.86 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]-2,3-dihydro-1,4-dioxine-5-carbohydrazide is sourced from PubChem (CID 25440552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).