N'-[2-(benzimidazol-1-yl)acetyl]-4-(4-chloro-3-methylphenoxy)butanehydrazide

C20H21ClN4O3 — CID 2449865

IUPACN'-[2-(benzimidazol-1-yl)acetyl]-4-(4-chloro-3-methylphenoxy)butanehydrazide
SMILESCc1cc(OCCCC(=O)NNC(=O)Cn2cnc3ccccc32)ccc1Cl
InChIInChI=1S/C20H21ClN4O3/c1-14-11-15(8-9-16(14)21)28-10-4-7-19(26)23-24-20(27)12-25-13-22-17-5-2-3-6-18(17)25/h2-3,5-6,8-9,11,13H,4,7,10,12H2,1H3,(H,23,26)(H,24,27)
InChIKeyJBYLISFLCYYZBK-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.00
Rot. Bonds7

About N'-[2-(benzimidazol-1-yl)acetyl]-4-(4-chloro-3-methylphenoxy)butanehydrazide

N'-[2-(benzimidazol-1-yl)acetyl]-4-(4-chloro-3-methylphenoxy)butanehydrazide (PubChem CID 2449865) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is N'-[2-(benzimidazol-1-yl)acetyl]-4-(4-chloro-3-methylphenoxy)butanehydrazide.

Molecular Properties

Compound NameN'-[2-(benzimidazol-1-yl)acetyl]-4-(4-chloro-3-methylphenoxy)butanehydrazide
PubChem CID2449865
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC NameN'-[2-(benzimidazol-1-yl)acetyl]-4-(4-chloro-3-methylphenoxy)butanehydrazide
SMILESCc1cc(OCCCC(=O)NNC(=O)Cn2cnc3ccccc32)ccc1Cl
InChIInChI=1S/C20H21ClN4O3/c1-14-11-15(8-9-16(14)21)28-10-4-7-19(26)23-24-20(27)12-25-13-22-17-5-2-3-6-18(17)25/h2-3,5-6,8-9,11,13H,4,7,10,12H2,1H3,(H,23,26)(H,24,27)
InChIKeyJBYLISFLCYYZBK-UHFFFAOYSA-N
XLogP3.00
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(benzimidazol-1-yl)-N-(4-chloro-3-methylphenyl)acetamide
CID 6459558
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-(4-methylphenoxy)butanehydrazide
CID 18268166
N'-[4-(4-chloro-3-methylphenoxy)butanoyl]pyridine-4-carbohydrazide
CID 24819773
4-(4-chloro-3-methylphenoxy)-N-(2,5-dimethylpyrazol-3-yl)butanamide
CID 51307640
N-(1,3-benzothiazol-2-ylmethyl)-4-(4-chloro-3-methylphenoxy)butanamide
CID 43003033
4-(4-chloro-3-methylphenoxy)-N-(2-ethylphenyl)butanamide
CID 4797069
N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]butanamide
CID 16968960
4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one
CID 60642749
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
3-(benzimidazol-1-yl)-N'-[2-(3,5-dimethylphenoxy)acetyl]propanehydrazide
CID 36848593
1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea
CID 8659503
N-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide
CID 120507285

Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzimidazol-1-yl)acetyl]-4-(4-chloro-3-methylphenoxy)butanehydrazide?
The IUPAC name of N'-[2-(benzimidazol-1-yl)acetyl]-4-(4-chloro-3-methylphenoxy)butanehydrazide (CID 2449865) is N'-[2-(benzimidazol-1-yl)acetyl]-4-(4-chloro-3-methylphenoxy)butanehydrazide.
What is the SMILES notation for N'-[2-(benzimidazol-1-yl)acetyl]-4-(4-chloro-3-methylphenoxy)butanehydrazide?
The canonical SMILES for N'-[2-(benzimidazol-1-yl)acetyl]-4-(4-chloro-3-methylphenoxy)butanehydrazide is Cc1cc(OCCCC(=O)NNC(=O)Cn2cnc3ccccc32)ccc1Cl.
What is the InChIKey of N'-[2-(benzimidazol-1-yl)acetyl]-4-(4-chloro-3-methylphenoxy)butanehydrazide?
The InChIKey is JBYLISFLCYYZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-14-11-15(8-9-16(14)21)28-10-4-7-19(26)23-24-20(27)12-25-13-22-17-5-2-3-6-18(17)25/h2-3,5-6,8-9,11,13H,4,7,10,12H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N'-[2-(benzimidazol-1-yl)acetyl]-4-(4-chloro-3-methylphenoxy)butanehydrazide?
N'-[2-(benzimidazol-1-yl)acetyl]-4-(4-chloro-3-methylphenoxy)butanehydrazide has a molecular weight of 400.87 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(benzimidazol-1-yl)acetyl]-4-(4-chloro-3-methylphenoxy)butanehydrazide is sourced from PubChem (CID 2449865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).