N'-(2-cyanopropyl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C24H27N3O6 — CID 66764222

IUPACN'-(2-cyanopropyl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCOc1cc(C(=O)N(CC(C)C#N)NC(=O)c2ccc3c(c2C)OCCO3)cc(OC)c1C
InChIInChI=1S/C24H27N3O6/c1-14(12-25)13-27(24(29)17-10-20(30-4)16(3)21(11-17)31-5)26-23(28)18-6-7-19-22(15(18)2)33-9-8-32-19/h6-7,10-11,14H,8-9,13H2,1-5H3,(H,26,28)
InChIKeyMWWZDJNKCQPNGT-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.04
Rot. Bonds6

About N'-(2-cyanopropyl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-(2-cyanopropyl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 66764222) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is N'-(2-cyanopropyl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-(2-cyanopropyl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID66764222
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC NameN'-(2-cyanopropyl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCOc1cc(C(=O)N(CC(C)C#N)NC(=O)c2ccc3c(c2C)OCCO3)cc(OC)c1C
InChIInChI=1S/C24H27N3O6/c1-14(12-25)13-27(24(29)17-10-20(30-4)16(3)21(11-17)31-5)26-23(28)18-6-7-19-22(15(18)2)33-9-8-32-19/h6-7,10-11,14H,8-9,13H2,1-5H3,(H,26,28)
InChIKeyMWWZDJNKCQPNGT-UHFFFAOYSA-N
XLogP3.04
TPSA110.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanopropyl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-(2-cyanopropyl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 66764222) is N'-(2-cyanopropyl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-(2-cyanopropyl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-(2-cyanopropyl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is COc1cc(C(=O)N(CC(C)C#N)NC(=O)c2ccc3c(c2C)OCCO3)cc(OC)c1C.
What is the InChIKey of N'-(2-cyanopropyl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is MWWZDJNKCQPNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-14(12-25)13-27(24(29)17-10-20(30-4)16(3)21(11-17)31-5)26-23(28)18-6-7-19-22(15(18)2)33-9-8-32-19/h6-7,10-11,14H,8-9,13H2,1-5H3,(H,26,28).
What are the key properties of N'-(2-cyanopropyl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-(2-cyanopropyl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 453.50 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanopropyl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 66764222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).