N'-[3-(1H-benzimidazol-2-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

C21H20N6O3 — CID 27450251

IUPACN'-[3-(1H-benzimidazol-2-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)CCc2nc3ccccc3[nH]2)c2ccccc2c1=O
InChIInChI=1S/C21H20N6O3/c1-2-27-21(30)14-8-4-3-7-13(14)19(26-27)20(29)25-24-18(28)12-11-17-22-15-9-5-6-10-16(15)23-17/h3-10H,2,11-12H2,1H3,(H,22,23)(H,24,28)(H,25,29)
InChIKeyWKZQYSJGQSPMFX-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.69
Rot. Bonds5

About N'-[3-(1H-benzimidazol-2-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

N'-[3-(1H-benzimidazol-2-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 27450251) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N'-[3-(1H-benzimidazol-2-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(1H-benzimidazol-2-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
PubChem CID27450251
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC NameN'-[3-(1H-benzimidazol-2-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)CCc2nc3ccccc3[nH]2)c2ccccc2c1=O
InChIInChI=1S/C21H20N6O3/c1-2-27-21(30)14-8-4-3-7-13(14)19(26-27)20(29)25-24-18(28)12-11-17-22-15-9-5-6-10-16(15)23-17/h3-10H,2,11-12H2,1H3,(H,22,23)(H,24,28)(H,25,29)
InChIKeyWKZQYSJGQSPMFX-UHFFFAOYSA-N
XLogP1.69
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.69
H-Bond Donors ≤ 53
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'-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 24574847
3-ethyl-4-oxo-N'-(3-phenylsulfanylpropanoyl)phthalazine-1-carbohydrazide
CID 7979969
N'-[3-(2,4-dichlorophenyl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 46577629
N'-(4-cyclohexylbutanoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7979954
N-(1H-benzimidazol-2-ylmethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51143941
3-ethyl-N'-(5-methylthiophene-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 27563716
N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 4822586
ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate
CID 43042112
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
3-ethyl-4-oxo-N'-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]phthalazine-1-carbohydrazide
CID 24532217
N'-[3-(4-ethylphenyl)propanoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 9428189
N'-[3-(1H-benzimidazol-2-yl)propanoyl]-4-chlorobenzohydrazide
CID 27449168

Frequently Asked Questions

What is the IUPAC name of N'-[3-(1H-benzimidazol-2-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-[3-(1H-benzimidazol-2-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (CID 27450251) is N'-[3-(1H-benzimidazol-2-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[3-(1H-benzimidazol-2-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-[3-(1H-benzimidazol-2-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is CCn1nc(C(=O)NNC(=O)CCc2nc3ccccc3[nH]2)c2ccccc2c1=O.
What is the InChIKey of N'-[3-(1H-benzimidazol-2-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is WKZQYSJGQSPMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-2-27-21(30)14-8-4-3-7-13(14)19(26-27)20(29)25-24-18(28)12-11-17-22-15-9-5-6-10-16(15)23-17/h3-10H,2,11-12H2,1H3,(H,22,23)(H,24,28)(H,25,29).
What are the key properties of N'-[3-(1H-benzimidazol-2-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
N'-[3-(1H-benzimidazol-2-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 404.43 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1H-benzimidazol-2-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 27450251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).