N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide

C22H25N3O5 — CID 55935949

IUPACN-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H25N3O5/c1-14(2)20(23-19(26)12-15-6-4-3-5-7-15)22(28)25-24-21(27)16-8-9-17-18(13-16)30-11-10-29-17/h3-9,13-14,20H,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,25,28)/t20-/m0/s1
InChIKeyKGWLYZWZTCHXCI-FQEVSTJZSA-N
MW411.46 g/mol
LogP1.60
Rot. Bonds6

About N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide

N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide (PubChem CID 55935949) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
PubChem CID55935949
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC NameN-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H25N3O5/c1-14(2)20(23-19(26)12-15-6-4-3-5-7-15)22(28)25-24-21(27)16-8-9-17-18(13-16)30-11-10-29-17/h3-9,13-14,20H,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,25,28)/t20-/m0/s1
InChIKeyKGWLYZWZTCHXCI-FQEVSTJZSA-N
XLogP1.60
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.60
H-Bond Donors ≤ 53
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-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 4789720
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 17478620
N'-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 31727289
N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9343683
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide
CID 46689775
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
N'-[2-(4-butylphenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55454332
N'-(2-naphthalen-2-yloxypropanoyl)-1,3-benzodioxole-5-carbohydrazide
CID 43003657
N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 55936922
N-[3-methyl-1-oxo-1-[2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3625204

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
The IUPAC name of N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide (CID 55935949) is N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)NNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
The InChIKey is KGWLYZWZTCHXCI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-14(2)20(23-19(26)12-15-6-4-3-5-7-15)22(28)25-24-21(27)16-8-9-17-18(13-16)30-11-10-29-17/h3-9,13-14,20H,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,25,28)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide has a molecular weight of 411.46 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide is sourced from PubChem (CID 55935949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).