3-(2-aminoethyl)-N'-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;3,5-dimethylbenzoic acid

C25H35N3O5 — CID 157276371

IUPAC3-(2-aminoethyl)-N'-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;3,5-dimethylbenzoic acid
SMILESCc1c(C(=O)NNC(C)(C)C)ccc2c1OC(CCN)CO2.Cc1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C16H25N3O3.C9H10O2/c1-10-12(15(20)18-19-16(2,3)4)5-6-13-14(10)22-11(7-8-17)9-21-13;1-6-3-7(2)5-8(4-6)9(10)11/h5-6,11,19H,7-9,17H2,1-4H3,(H,18,20);3-5H,1-2H3,(H,10,11)
InChIKeyAZDNMIBKPTWUAM-UHFFFAOYSA-N
MW457.57 g/mol
LogP3.52
Rot. Bonds5

About 3-(2-aminoethyl)-N'-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;3,5-dimethylbenzoic acid

3-(2-aminoethyl)-N'-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;3,5-dimethylbenzoic acid (PubChem CID 157276371) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-(2-aminoethyl)-N'-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-(2-aminoethyl)-N'-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;3,5-dimethylbenzoic acid
PubChem CID157276371
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC Name3-(2-aminoethyl)-N'-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;3,5-dimethylbenzoic acid
SMILESCc1c(C(=O)NNC(C)(C)C)ccc2c1OC(CCN)CO2.Cc1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C16H25N3O3.C9H10O2/c1-10-12(15(20)18-19-16(2,3)4)5-6-13-14(10)22-11(7-8-17)9-21-13;1-6-3-7(2)5-8(4-6)9(10)11/h5-6,11,19H,7-9,17H2,1-4H3,(H,18,20);3-5H,1-2H3,(H,10,11)
InChIKeyAZDNMIBKPTWUAM-UHFFFAOYSA-N
XLogP3.52
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 3-(2-aminoethyl)-N'-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;3,5-dimethylbenzoic acid?
The IUPAC name of 3-(2-aminoethyl)-N'-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;3,5-dimethylbenzoic acid (CID 157276371) is 3-(2-aminoethyl)-N'-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;3,5-dimethylbenzoic acid.
What is the SMILES notation for 3-(2-aminoethyl)-N'-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;3,5-dimethylbenzoic acid?
The canonical SMILES for 3-(2-aminoethyl)-N'-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;3,5-dimethylbenzoic acid is Cc1c(C(=O)NNC(C)(C)C)ccc2c1OC(CCN)CO2.Cc1cc(C)cc(C(=O)O)c1.
What is the InChIKey of 3-(2-aminoethyl)-N'-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;3,5-dimethylbenzoic acid?
The InChIKey is AZDNMIBKPTWUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3.C9H10O2/c1-10-12(15(20)18-19-16(2,3)4)5-6-13-14(10)22-11(7-8-17)9-21-13;1-6-3-7(2)5-8(4-6)9(10)11/h5-6,11,19H,7-9,17H2,1-4H3,(H,18,20);3-5H,1-2H3,(H,10,11).
What are the key properties of 3-(2-aminoethyl)-N'-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;3,5-dimethylbenzoic acid?
3-(2-aminoethyl)-N'-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;3,5-dimethylbenzoic acid has a molecular weight of 457.57 g/mol, XLogP of 3.52, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-N'-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;3,5-dimethylbenzoic acid is sourced from PubChem (CID 157276371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).