N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carbohydrazide

C22H24N4O3 — CID 51951969

IUPACN'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carbohydrazide
SMILESCc1cccc(O[C@@H](C)C(=O)NNC(=O)c2ccc3nc4n(c3c2)CCC4)c1C
InChIInChI=1S/C22H24N4O3/c1-13-6-4-7-19(14(13)2)29-15(3)21(27)24-25-22(28)16-9-10-17-18(12-16)26-11-5-8-20(26)23-17/h4,6-7,9-10,12,15H,5,8,11H2,1-3H3,(H,24,27)(H,25,28)/t15-/m0/s1
InChIKeyZVDLILVPESUCMM-HNNXBMFYSA-N
MW392.46 g/mol
LogP2.83
Rot. Bonds4

About N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carbohydrazide

N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carbohydrazide (PubChem CID 51951969) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carbohydrazide.

Molecular Properties

Compound NameN'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carbohydrazide
PubChem CID51951969
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC NameN'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carbohydrazide
SMILESCc1cccc(O[C@@H](C)C(=O)NNC(=O)c2ccc3nc4n(c3c2)CCC4)c1C
InChIInChI=1S/C22H24N4O3/c1-13-6-4-7-19(14(13)2)29-15(3)21(27)24-25-22(28)16-9-10-17-18(12-16)26-11-5-8-20(26)23-17/h4,6-7,9-10,12,15H,5,8,11H2,1-3H3,(H,24,27)(H,25,28)/t15-/m0/s1
InChIKeyZVDLILVPESUCMM-HNNXBMFYSA-N
XLogP2.83
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2R)-2-(2,3-dimethylphenoxy)propanoyl]-3-(2-oxopyrrolidin-1-yl)benzohydrazide
CID 9425412
N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-iodobenzohydrazide
CID 43004027
N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-fluoro-4-methylbenzohydrazide
CID 42887837
N'-[2-(2,3-dimethylphenoxy)propanoyl]-1-ethylbenzotriazole-5-carbohydrazide
CID 51155324
N'-[2-(2,3-dimethylphenoxy)propanoyl]-4-fluoro-3-(trifluoromethyl)benzohydrazide
CID 60596269
4-(difluoromethoxy)-N'-[2-(2,3-dimethylphenoxy)propanoyl]benzohydrazide
CID 43004004
tert-butyl N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]carbamate
CID 55388487
N'-[2-(2,3-dimethylphenoxy)propanoyl]-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 51192314
4-cyano-N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]benzohydrazide
CID 8880270
N'-[2-(2,3-dimethylphenoxy)propanoyl]-6-morpholin-4-ylpyridine-3-carbohydrazide
CID 46698275
N'-[(2R)-2-(2,3-dimethylphenoxy)propanoyl]-4-(5-methylpyrazol-1-yl)benzohydrazide
CID 9425399
3-methyl-N'-[2-(2-methylphenoxy)propanoyl]benzohydrazide
CID 4010185

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carbohydrazide?
The IUPAC name of N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carbohydrazide (CID 51951969) is N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carbohydrazide.
What is the SMILES notation for N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carbohydrazide?
The canonical SMILES for N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carbohydrazide is Cc1cccc(O[C@@H](C)C(=O)NNC(=O)c2ccc3nc4n(c3c2)CCC4)c1C.
What is the InChIKey of N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carbohydrazide?
The InChIKey is ZVDLILVPESUCMM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-13-6-4-7-19(14(13)2)29-15(3)21(27)24-25-22(28)16-9-10-17-18(12-16)26-11-5-8-20(26)23-17/h4,6-7,9-10,12,15H,5,8,11H2,1-3H3,(H,24,27)(H,25,28)/t15-/m0/s1.
What are the key properties of N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carbohydrazide?
N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carbohydrazide has a molecular weight of 392.46 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-7-carbohydrazide is sourced from PubChem (CID 51951969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).