1-ethyl-2-methyl-N'-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)benzimidazole-5-carbohydrazide

C21H22N4O4 — CID 51109748

IUPAC1-ethyl-2-methyl-N'-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)benzimidazole-5-carbohydrazide
SMILESCCn1c(C)nc2cc(C(=O)NNC(=O)C3Oc4ccccc4OC3C)ccc21
InChIInChI=1S/C21H22N4O4/c1-4-25-13(3)22-15-11-14(9-10-16(15)25)20(26)23-24-21(27)19-12(2)28-17-7-5-6-8-18(17)29-19/h5-12,19H,4H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyHJWMZZDXRMNIRK-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.35
Rot. Bonds3

About 1-ethyl-2-methyl-N'-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)benzimidazole-5-carbohydrazide

1-ethyl-2-methyl-N'-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)benzimidazole-5-carbohydrazide (PubChem CID 51109748) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-ethyl-2-methyl-N'-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)benzimidazole-5-carbohydrazide.

Molecular Properties

Compound Name1-ethyl-2-methyl-N'-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)benzimidazole-5-carbohydrazide
PubChem CID51109748
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name1-ethyl-2-methyl-N'-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)benzimidazole-5-carbohydrazide
SMILESCCn1c(C)nc2cc(C(=O)NNC(=O)C3Oc4ccccc4OC3C)ccc21
InChIInChI=1S/C21H22N4O4/c1-4-25-13(3)22-15-11-14(9-10-16(15)25)20(26)23-24-21(27)19-12(2)28-17-7-5-6-8-18(17)29-19/h5-12,19H,4H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyHJWMZZDXRMNIRK-UHFFFAOYSA-N
XLogP2.35
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,6-difluorobenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 36704035
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CID 27165622
1-ethyl-2-methyl-N'-[(2S)-oxolane-2-carbonyl]benzimidazole-5-carbohydrazide
CID 27165621
N-[4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]phenyl]benzamide
CID 46633272
N,N-diethyl-4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]piperidine-1-carboxamide
CID 46428685
1-ethyl-2-methyl-N'-[(3S)-3-phenylbutanoyl]benzimidazole-5-carbohydrazide
CID 2090701
N'-(3,4-diethoxybenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 26536321
1-ethyl-2-methyl-N'-(4-nitrobenzoyl)benzimidazole-5-carbohydrazide
CID 26536246
1-ethyl-N'-(2-iodo-3-methylbenzoyl)-2-methylbenzimidazole-5-carbohydrazide
CID 39707198
1-ethyl-2-methyl-N'-(1-thiophen-2-ylethenyl)benzimidazole-5-carbohydrazide
CID 2397383
1-ethyl-N'-[3-(2-methoxyphenoxy)propanoyl]-2-methylbenzimidazole-5-carbohydrazide
CID 4783019
1-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-3-(2-methoxyphenyl)thiourea
CID 2328625

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-N'-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)benzimidazole-5-carbohydrazide?
The IUPAC name of 1-ethyl-2-methyl-N'-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)benzimidazole-5-carbohydrazide (CID 51109748) is 1-ethyl-2-methyl-N'-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)benzimidazole-5-carbohydrazide.
What is the SMILES notation for 1-ethyl-2-methyl-N'-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)benzimidazole-5-carbohydrazide?
The canonical SMILES for 1-ethyl-2-methyl-N'-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)benzimidazole-5-carbohydrazide is CCn1c(C)nc2cc(C(=O)NNC(=O)C3Oc4ccccc4OC3C)ccc21.
What is the InChIKey of 1-ethyl-2-methyl-N'-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)benzimidazole-5-carbohydrazide?
The InChIKey is HJWMZZDXRMNIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-4-25-13(3)22-15-11-14(9-10-16(15)25)20(26)23-24-21(27)19-12(2)28-17-7-5-6-8-18(17)29-19/h5-12,19H,4H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 1-ethyl-2-methyl-N'-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)benzimidazole-5-carbohydrazide?
1-ethyl-2-methyl-N'-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)benzimidazole-5-carbohydrazide has a molecular weight of 394.43 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-N'-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)benzimidazole-5-carbohydrazide is sourced from PubChem (CID 51109748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).